NP-MRD: Showing NP-Card for 1λ⁵,18λ⁵-diazatricyclo[30.3.1.1¹⁴,¹⁸]heptatriaconta-1(36),14(37),15,17,32,34-hexaene-1,18-bis(ylium) (NP0289573)

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Record Information

Version

2.0

Created at

2022-09-09 19:50:02 UTC

Updated at

2022-09-09 19:50:02 UTC

NP-MRD ID

NP0289573

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1λ⁵,18λ⁵-diazatricyclo[30.3.1.1¹⁴,¹⁸]heptatriaconta-1(36),14(37),15,17,32,34-hexaene-1,18-bis(ylium)

Description

1λ⁵,18λ⁵-Diazatricyclo[30.3.1.1¹⁴,¹⁸]Heptatriaconta-1(35),14(37),15,17,32(36),33-hexaene-1,18-bis(ylium) belongs to the class of organic compounds known as pyridinium derivatives. Pyridinium derivatives are compounds containing a pyridinium ring, which is the cationic form of pyridine. 1λ⁵,18λ⁵-Diazatricyclo[30.3.1.1¹⁴,¹⁸]Heptatriaconta-1(35),14(37),15,17,32(36),33-hexaene-1,18-bis(ylium) is possibly neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171512352D          

 37 39  0  0  0  0            999 V2000
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332   -1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  1 35  1  0  0  0  0
 29 36  2  0  0  0  0
 25 36  1  0  0  0  0
 12 37  2  0  0  0  0
  8 37  1  0  0  0  0
M  CHG  2  12   1  29   1
M  END

     RDKit          3D

 95 97  0  0  0  0  0  0  0  0999 V2000
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    5.8185    2.6009   -1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6927    3.4510   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    4.2021    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843    5.0349    0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424    5.7228   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0009    6.7663    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884    6.1814    0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822    5.5520   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288    5.5105    0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4826    4.5390   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597    3.3397    0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068    2.0977   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7973    1.1610    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5886    0.6359   -0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6308   -0.8610   -0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8720   -1.2952   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1980   -2.6165   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0077   -3.0808   -1.0129 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.6894   -1.7805   -1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3687   -5.7598    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2695   -2.2649   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3030   -1.3110    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8571    1.9945   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2059    0.7847    0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0338    3.6249   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385    4.2106   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    3.3560   -1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131    3.4713    1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    4.8730    0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783    4.3813    1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880    5.8256    1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565    6.2745   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858    5.0557   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268    7.1578   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    7.6115    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8894    4.4940   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6157    1.0863   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3300    1.1274   -1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6317   -0.5622    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1439   -2.9479    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4582   -4.5592   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713   -1.4547   -1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7311   -4.3396   -2.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8927   -5.2099   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434   -5.6950   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9141   -4.3159    0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546   -4.0183   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4444   -3.9723    1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6847   -6.1705    1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666   -6.6537   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0708   -5.5724    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628   -4.1080   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6553   -3.6509   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883   -4.0462    0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8211   -2.0316   -1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026   -2.2986    0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2773   -1.8392    0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4346   -1.3274    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
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 23 24  1  0
 24 26  1  0
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 29 30  1  0
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 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37  3  1  0
  3  2  2  0
  2  1  1  0
  1  6  2  0
  6  5  1  0
  5  7  1  0
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  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5  4  2  0
 24 25  2  0
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 25 20  1  0
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 32 84  1  0
 32 85  1  0
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 34 88  1  0
 34 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  0
 36 93  1  0
 37 94  1  0
 37 95  1  0
  2 39  1  0
  1 38  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
  4 40  1  0
 25 71  1  0
M  CHG  2   5   1  24   1
M  END


  Mrv1533004171512352D          

 37 39  0  0  0  0            999 V2000
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332   -1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  1 35  1  0  0  0  0
 29 36  2  0  0  0  0
 25 36  1  0  0  0  0
 12 37  2  0  0  0  0
  8 37  1  0  0  0  0
M  CHG  2  12   1  29   1
M  END
> <DATABASE_ID>
NP0289573

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1CCCCCCC2=CC=C[N+](CCCCCCCCCCCCC3=CC=C[N+](CCCCCC1)=C3)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C35H58N2/c1-2-6-10-14-18-24-34-26-22-31-37(32-34)29-21-17-13-9-5-3-7-11-15-19-25-35-27-23-30-36(33-35)28-20-16-12-8-4-1/h22-23,26-27,30-33H,1-21,24-25,28-29H2/q+2

> <INCHI_KEY>
UBHWHOTUTGGLGV-UHFFFAOYSA-N

> <FORMULA>
C35H58N2

> <MOLECULAR_WEIGHT>
506.862

> <EXACT_MASS>
506.458902716

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
66.57811304011587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1λ⁵,18λ⁵-diazatricyclo[30.3.1.1¹⁴,¹⁸]heptatriaconta-1(36),14,16,18(37),32,34-hexaene-1,18-bis(ylium)

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
3.0401290360565087

> <ALOGPS_LOGS>
-8.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_POLAR_SURFACE_AREA>
7.76

> <JCHEM_REFRACTIVITY>
163.3532

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1λ⁵,18λ⁵-diazatricyclo[30.3.1.1¹⁴,¹⁸]heptatriaconta-1(36),14,16,18(37),32,34-hexaene-1,18-bis(ylium)

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.841  -4.612   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.335  -4.932   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.565  -3.598   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.595  -2.454   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       9.336   3.850   0.000  0.00  0.00           N+1
HETATM   13  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670  11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      14.670   2.310   0.000  0.00  0.00           N+1
HETATM   30  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
CONECT    1    2   35                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   37                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   37                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   36                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34    1                                                       
CONECT   36   29   25                                                       
CONECT   37   12    8                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₈N₂

Average Mass

506.8620 Da

Monoisotopic Mass

506.45890 Da

IUPAC Name

1λ⁵,18λ⁵-diazatricyclo[30.3.1.1¹⁴,¹⁸]heptatriaconta-1(36),14,16,18(37),32,34-hexaene-1,18-bis(ylium)

Traditional Name

1λ⁵,18λ⁵-diazatricyclo[30.3.1.1¹⁴,¹⁸]heptatriaconta-1(36),14,16,18(37),32,34-hexaene-1,18-bis(ylium)

CAS Registry Number

Not Available

SMILES

C1CCCCCCC2=CC=C[N+](CCCCCCCCCCCCC3=CC=C[N+](CCCCCC1)=C3)=C2

InChI Identifier

InChI=1S/C35H58N2/c1-2-6-10-14-18-24-34-26-22-31-37(32-34)29-21-17-13-9-5-3-7-11-15-19-25-35-27-23-30-36(33-35)28-20-16-12-8-4-1/h22-23,26-27,30-33H,1-21,24-25,28-29H2/q+2

InChI Key

UBHWHOTUTGGLGV-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinium derivatives. Pyridinium derivatives are compounds containing a pyridinium ring, which is the cationic form of pyridine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinium derivatives

Direct Parent

Pyridinium derivatives

Alternative Parents

Substituents

Pyridinium
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.6	ALOGPS
logP	3.04	ChemAxon
logS	-8.4	ALOGPS
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	7.76 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	163.35 m³·mol⁻¹	ChemAxon
Polarizability	66.58 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3012473

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1λ⁵,18λ⁵-diazatricyclo[30.3.1.1¹⁴,¹⁸]heptatriaconta-1(36),14(37),15,17,32,34-hexaene-1,18-bis(ylium) (NP0289573)

MOL for NP0289573 (1λ⁵,18λ⁵-diazatricyclo[30.3.1.1¹⁴,¹⁸]heptatriaconta-1(36),14(37),15,17,32,34-hexaene-1,18-bis(ylium))

3D MOL for NP0289573 (1λ⁵,18λ⁵-diazatricyclo[30.3.1.1¹⁴,¹⁸]heptatriaconta-1(36),14(37),15,17,32,34-hexaene-1,18-bis(ylium))

3D SDF for NP0289573 (1λ⁵,18λ⁵-diazatricyclo[30.3.1.1¹⁴,¹⁸]heptatriaconta-1(36),14(37),15,17,32,34-hexaene-1,18-bis(ylium))

3D-SDF for NP0289573 (1λ⁵,18λ⁵-diazatricyclo[30.3.1.1¹⁴,¹⁸]heptatriaconta-1(36),14(37),15,17,32,34-hexaene-1,18-bis(ylium))

PDB for NP0289573 (1λ⁵,18λ⁵-diazatricyclo[30.3.1.1¹⁴,¹⁸]heptatriaconta-1(36),14(37),15,17,32,34-hexaene-1,18-bis(ylium))

3D PDB for NP0289573 (1λ⁵,18λ⁵-diazatricyclo[30.3.1.1¹⁴,¹⁸]heptatriaconta-1(36),14(37),15,17,32,34-hexaene-1,18-bis(ylium))

SMILES for NP0289573 (1λ⁵,18λ⁵-diazatricyclo[30.3.1.1¹⁴,¹⁸]heptatriaconta-1(36),14(37),15,17,32,34-hexaene-1,18-bis(ylium))

INCHI for NP0289573 (1λ⁵,18λ⁵-diazatricyclo[30.3.1.1¹⁴,¹⁸]heptatriaconta-1(36),14(37),15,17,32,34-hexaene-1,18-bis(ylium))

Structure for NP0289573 (1λ⁵,18λ⁵-diazatricyclo[30.3.1.1¹⁴,¹⁸]heptatriaconta-1(36),14(37),15,17,32,34-hexaene-1,18-bis(ylium))

3D Structure for NP0289573 (1λ⁵,18λ⁵-diazatricyclo[30.3.1.1¹⁴,¹⁸]heptatriaconta-1(36),14(37),15,17,32,34-hexaene-1,18-bis(ylium))