NP-MRD: Showing NP-Card for n-(3-{[4-(dimethylamino)butyl](methyl)amino}propyl)-3-methyldodecanimidic acid (NP0201810)

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Record Information

Version

2.0

Created at

2022-09-04 20:54:58 UTC

Updated at

2022-09-04 20:54:58 UTC

NP-MRD ID

NP0201810

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(3-{[4-(dimethylamino)butyl](methyl)amino}propyl)-3-methyldodecanimidic acid

Description

N-(3-{[4-(dimethylamino)butyl](methyl)amino}propyl)-3-methyldodecanimidic acid belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. n-(3-{[4-(dimethylamino)butyl](methyl)amino}propyl)-3-methyldodecanimidic acid is found in Sinularia densa. N-(3-{[4-(dimethylamino)butyl](methyl)amino}propyl)-3-methyldodecanimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241515252D          

 27 26  0  0  0  0            999 V2000
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    6.3197    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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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
 19 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  1  0  0  0  0
 25 27  1  0  0  0  0
M  END

     RDKit          3D

 76 75  0  0  0  0  0  0  0  0999 V2000
    5.2581    3.7731   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0260    2.6091   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7953    1.8438   -1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5413    0.6702   -0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0133   -0.6282   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9121   -0.7969    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5650   -0.4534   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507   -0.5618    0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3657   -1.9584    1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471   -2.1199    2.4762 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6091   -1.1479    3.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150   -1.6859    1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608   -2.4267    0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551   -3.3434    0.2801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830   -2.1030    0.1688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364   -2.8176   -0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839   -2.3081   -1.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6349   -2.4891   -0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9187   -2.0181   -0.7914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4916   -2.7939   -1.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1098   -0.6162   -0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4606   -0.1682   -1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5385    1.3402   -1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2986    1.9372    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4065    3.3918   -0.0135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1807    4.0078    1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3128    3.8401   -0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0058    4.4278   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7698    4.3136    0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5201    3.4289   -1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4358    2.0411    0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8578    3.1571    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5194    2.5416   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0740    1.5636   -2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249    0.4786   -1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2163    1.0443    0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8803   -1.3624   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7098   -1.1439   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0910   -0.2078    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8770   -1.8625    0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785    0.4094   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587   -1.3226   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5254   -0.2104    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102    0.1007    1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3608   -2.7493    0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041   -2.1378    2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258   -3.1506    2.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048   -1.1633    3.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212   -1.3828    4.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653   -0.1511    3.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879   -1.8324    2.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871   -0.6034    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697   -1.3488    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596   -3.9136   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288   -2.7590   -1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247   -2.8537   -2.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574   -1.2231   -1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7114   -3.5798   -0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238   -1.9756    0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4625   -3.2528   -1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5378   -2.2449   -2.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7989   -3.6532   -2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3231   -0.1242   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9457   -0.2326    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2410   -0.5874   -0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6835   -0.4732   -2.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5474    1.6735   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7343    1.7310   -1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0353    1.6318    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2939    1.7367    0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1529    3.7980    1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9731    3.5716    1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3921    5.0740    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8580    4.7537   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5256    3.0578   -0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6899    3.9908   -1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  1
 11 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
M  END


  Mrv1533004241515252D          

 27 26  0  0  0  0            999 V2000
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    6.3197    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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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
 19 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  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0201810

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC(C)CC(=O)NCCCN(C)CCCCN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H49N3O/c1-6-7-8-9-10-11-12-16-22(2)21-23(27)24-17-15-20-26(5)19-14-13-18-25(3)4/h22H,6-21H2,1-5H3,(H,24,27)

> <INCHI_KEY>
RLDPSVAZXJQOAE-UHFFFAOYSA-N

> <FORMULA>
C23H49N3O

> <MOLECULAR_WEIGHT>
383.665

> <EXACT_MASS>
383.38756321

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
51.02600126549365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-{[4-(dimethylamino)butyl](methyl)amino}propyl)-3-methyldodecanamide

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
4.856631859666665

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.217040907061147

> <JCHEM_PKA_STRONGEST_BASIC>
10.088761444551794

> <JCHEM_POLAR_SURFACE_AREA>
35.580000000000005

> <JCHEM_REFRACTIVITY>
120.36069999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{[4-(dimethylamino)butyl](methyl)amino}propyl)-3-methyldodecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.769  11.797   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      36.437  11.797   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      37.770  14.107   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      43.105  14.107   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      43.105  15.647   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      49.774  13.337   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      51.107  14.107   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      49.774  11.797   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
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                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

View in JSmol

Synonyms

Value	Source
N-(3-{[4-(dimethylamino)butyl](methyl)amino}propyl)-3-methyldodecanimidate	Generator

Chemical Formula

C₂₃H₄₉N₃O

Average Mass

383.6650 Da

Monoisotopic Mass

383.38756 Da

IUPAC Name

N-(3-{[4-(dimethylamino)butyl](methyl)amino}propyl)-3-methyldodecanamide

Traditional Name

N-(3-{[4-(dimethylamino)butyl](methyl)amino}propyl)-3-methyldodecanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(C)CC(=O)NCCCN(C)CCCCN(C)C

InChI Identifier

InChI=1S/C23H49N3O/c1-6-7-8-9-10-11-12-16-22(2)21-23(27)24-17-15-20-26(5)19-14-13-18-25(3)4/h22H,6-21H2,1-5H3,(H,24,27)

InChI Key

RLDPSVAZXJQOAE-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

Species Name	Source	Reference
Sinularia densa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

N-acyl-amine
Amino acid or derivatives
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Carboxylic acid derivative
Amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	5.29	ALOGPS
logP	4.86	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	16.22	ChemAxon
pKa (Strongest Basic)	10.09	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	35.58 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	120.36 m³·mol⁻¹	ChemAxon
Polarizability	51.03 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(3-{[4-(dimethylamino)butyl](methyl)amino}propyl)-3-methyldodecanimidic acid (NP0201810)

MOL for NP0201810 (n-(3-{[4-(dimethylamino)butyl](methyl)amino}propyl)-3-methyldodecanimidic acid)

3D MOL for NP0201810 (n-(3-{[4-(dimethylamino)butyl](methyl)amino}propyl)-3-methyldodecanimidic acid)

3D SDF for NP0201810 (n-(3-{[4-(dimethylamino)butyl](methyl)amino}propyl)-3-methyldodecanimidic acid)

3D-SDF for NP0201810 (n-(3-{[4-(dimethylamino)butyl](methyl)amino}propyl)-3-methyldodecanimidic acid)

PDB for NP0201810 (n-(3-{[4-(dimethylamino)butyl](methyl)amino}propyl)-3-methyldodecanimidic acid)

3D PDB for NP0201810 (n-(3-{[4-(dimethylamino)butyl](methyl)amino}propyl)-3-methyldodecanimidic acid)

SMILES for NP0201810 (n-(3-{[4-(dimethylamino)butyl](methyl)amino}propyl)-3-methyldodecanimidic acid)

INCHI for NP0201810 (n-(3-{[4-(dimethylamino)butyl](methyl)amino}propyl)-3-methyldodecanimidic acid)

Structure for NP0201810 (n-(3-{[4-(dimethylamino)butyl](methyl)amino}propyl)-3-methyldodecanimidic acid)

3D Structure for NP0201810 (n-(3-{[4-(dimethylamino)butyl](methyl)amino}propyl)-3-methyldodecanimidic acid)