NP-MRD: Showing NP-Card for bis[(4e)-2,2,6-trimethyl-3h-1-benzopyran-4-ylidene]hydrazine (NP0226827)

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Record Information

Version

2.0

Created at

2022-09-06 05:59:14 UTC

Updated at

2022-09-06 05:59:15 UTC

NP-MRD ID

NP0226827

Secondary Accession Numbers

None

Natural Product Identification

Common Name

bis[(4e)-2,2,6-trimethyl-3h-1-benzopyran-4-ylidene]hydrazine

Description

Limnazine belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. bis[(4e)-2,2,6-trimethyl-3h-1-benzopyran-4-ylidene]hydrazine was first documented in 2002 (PMID: 12444695). Based on a literature review very few articles have been published on Limnazine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062207592D          

 28 31  0  0  0  0            999 V2000
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -4.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -5.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  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
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 11 23  1  0  0  0  0
  8 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
 25 28  1  0  0  0  0
  5 28  1  0  0  0  0
M  END

     RDKit          3D

 56 59  0  0  0  0  0  0  0  0999 V2000
    4.0913    2.2050    3.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1102    1.2998    2.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2160    0.5568    2.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -0.2589    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625   -0.3289    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678    0.4233    0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305    1.2364    1.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6347    0.3506   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972    1.2492    0.0869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4633    1.1402   -0.6826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4815    0.5473   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737    0.0176    1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412   -0.6485    1.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2205   -1.6851    2.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5197    0.4220    2.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979   -1.2265    0.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6871   -0.5118   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8617   -0.6503   -1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0512    0.1154   -2.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0860    1.0208   -2.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027    1.8460   -3.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268    1.1589   -2.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292    0.3973   -0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -0.7482   -1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7307   -1.3271   -1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9328   -0.8201   -2.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5479   -2.8451   -1.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586   -1.1252   -0.7470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448    3.1523    3.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4211    1.7135    4.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0957    2.4130    4.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1006    0.6407    2.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0072   -0.8450    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    1.8095    2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250   -0.6980    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943    0.8855    1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2629   -2.1257    2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9919   -2.4339    2.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9192   -1.1160    3.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0851   -0.0781    3.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2877    0.7895    1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360    1.2735    2.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6238   -1.3406   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9828   -0.0014   -2.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3546    1.8347   -4.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473    2.8929   -3.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1634    1.4806   -4.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348    1.8586   -2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8214   -0.3922   -1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480   -1.5588   -0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891   -1.0703   -3.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411   -1.4285   -3.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509    0.2530   -2.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780   -3.1117   -2.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373   -3.3537   -1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -3.2543   -0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5 28  1  0
 28 25  1  0
 25 26  1  0
 25 27  1  0
 25 24  1  0
 24  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
  8  6  1  0
  6  7  2  0
  7  2  1  0
  6  5  1  0
 23 11  1  0
 23 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
 26 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
 24 49  1  0
 24 50  1  0
 12 35  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
  7 34  1  0
M  END


  Mrv1652309062207592D          

 28 31  0  0  0  0            999 V2000
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -4.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -5.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  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
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 11 23  1  0  0  0  0
  8 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
 25 28  1  0  0  0  0
  5 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0226827

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC=C2OC(C)(C)C\C(=N/N=C3\CC(C)(C)OC4=CC=C(C)C=C34)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H28N2O2/c1-15-7-9-21-17(11-15)19(13-23(3,4)27-21)25-26-20-14-24(5,6)28-22-10-8-16(2)12-18(20)22/h7-12H,13-14H2,1-6H3/b25-19+,26-20+

> <INCHI_KEY>
AFTOQEMNUXGPLZ-FQHZWJPGSA-N

> <FORMULA>
C24H28N2O2

> <MOLECULAR_WEIGHT>
376.5

> <EXACT_MASS>
376.21507815

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
44.105437070845205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis[(4E)-2,2,6-trimethyl-3,4-dihydro-2H-1-benzopyran-4-ylidene]hydrazine

> <JCHEM_LOGP>
5.113035806666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5498587035107816

> <JCHEM_POLAR_SURFACE_AREA>
43.18000000000001

> <JCHEM_REFRACTIVITY>
112.8392

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
bis[(4E)-2,2,6-trimethyl-3H-1-benzopyran-4-ylidene]hydrazine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.183  -1.037   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.807   0.677   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.184  -8.973   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.194 -10.687   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   28                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   24                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   17   11                                                  
CONECT   24    8   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25    5                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₈N₂O₂

Average Mass

376.5000 Da

Monoisotopic Mass

376.21508 Da

IUPAC Name

bis[(4E)-2,2,6-trimethyl-3,4-dihydro-2H-1-benzopyran-4-ylidene]hydrazine

Traditional Name

bis[(4E)-2,2,6-trimethyl-3H-1-benzopyran-4-ylidene]hydrazine

CAS Registry Number

Not Available

SMILES

CC1=CC=C2OC(C)(C)C\C(=N/N=C3\CC(C)(C)OC4=CC=C(C)C=C34)C2=C1

InChI Identifier

InChI=1S/C24H28N2O2/c1-15-7-9-21-17(11-15)19(13-23(3,4)27-21)25-26-20-14-24(5,6)28-22-10-8-16(2)12-18(20)22/h7-12H,13-14H2,1-6H3/b25-19+,26-20+

InChI Key

AFTOQEMNUXGPLZ-FQHZWJPGSA-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 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
Ketazine
Alkyl aryl ether
Benzenoid
Azine
Oxacycle
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
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	5.11	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.18 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	112.84 m³·mol⁻¹	ChemAxon
Polarizability	44.11 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

C00046081

Chemspider ID

9124041

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10948816

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Asolkar RN, Kamat VP, Wagner-Dobler I, Laatsch H: Limnazine, the first bacterial azine derivative from Bacillus sp. GW90a. J Nat Prod. 2002 Nov;65(11):1664-6. doi: 10.1021/np020108n. [PubMed:12444695 ]
LOTUS database [Link]

Showing NP-Card for bis[(4e)-2,2,6-trimethyl-3h-1-benzopyran-4-ylidene]hydrazine (NP0226827)

MOL for NP0226827 (bis[(4e)-2,2,6-trimethyl-3h-1-benzopyran-4-ylidene]hydrazine)

3D MOL for NP0226827 (bis[(4e)-2,2,6-trimethyl-3h-1-benzopyran-4-ylidene]hydrazine)

3D SDF for NP0226827 (bis[(4e)-2,2,6-trimethyl-3h-1-benzopyran-4-ylidene]hydrazine)

3D-SDF for NP0226827 (bis[(4e)-2,2,6-trimethyl-3h-1-benzopyran-4-ylidene]hydrazine)

PDB for NP0226827 (bis[(4e)-2,2,6-trimethyl-3h-1-benzopyran-4-ylidene]hydrazine)

3D PDB for NP0226827 (bis[(4e)-2,2,6-trimethyl-3h-1-benzopyran-4-ylidene]hydrazine)

SMILES for NP0226827 (bis[(4e)-2,2,6-trimethyl-3h-1-benzopyran-4-ylidene]hydrazine)

INCHI for NP0226827 (bis[(4e)-2,2,6-trimethyl-3h-1-benzopyran-4-ylidene]hydrazine)

Structure for NP0226827 (bis[(4e)-2,2,6-trimethyl-3h-1-benzopyran-4-ylidene]hydrazine)

3D Structure for NP0226827 (bis[(4e)-2,2,6-trimethyl-3h-1-benzopyran-4-ylidene]hydrazine)