NP-MRD: Showing NP-Card for C.I. Acid Green 5 (NP0336931)

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Record Information

Version

2.0

Created at

2024-09-11 08:28:59 UTC

Updated at

2024-09-11 08:28:59 UTC

NP-MRD ID

NP0336931

Secondary Accession Numbers

None

Natural Product Identification

Common Name

C.I. Acid Green 5

Description

C.I. Acid Green 5, also known as c.I. FOOD green 2 or c.I. 42095, Belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine. C.I. Acid Green 5 is a strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241215422D          

 51 55  0  0  0  0            999 V2000
   -1.7834    0.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684    0.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684    1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834    1.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984    1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984    0.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834    2.5307    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4984    2.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684    2.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121    2.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548    2.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548    1.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589    1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    2.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589    2.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.9433    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -2.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548   -2.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589   -2.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589   -1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -2.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121   -2.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -2.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6421   -2.4193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -2.4193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -3.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -2.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589   -3.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -3.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -3.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -3.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -2.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -2.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6421   -2.0068    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736    3.6569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    3.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    2.2269    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2296   -3.1358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3571   -2.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0547   -1.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2297   -1.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3571   -1.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0547   -2.7218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 26  1  0  0  0  0
  3 30  2  0  0  0  0
  4 21  2  0  0  0  0
  4 25  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 43  2  0  0  0  0
 20 44  2  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 32  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 31 46  2  0  0  0  0
 31 47  2  0  0  0  0
 31 48  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 35  1  0  0  0  0
 35 37  2  0  0  0  0
 35 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 49  2  0  0  0  0
 42 50  2  0  0  0  0
 42 51  1  0  0  0  0
M  CHG  2  10   1  45  -1
M  END


  Mrv0541 02241215422D          

 51 55  0  0  0  0            999 V2000
   -1.7834    0.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684    0.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684    1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834    1.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984    1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984    0.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834    2.5307    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4984    2.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684    2.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121    2.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548    2.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548    1.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589    1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    2.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589    2.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.9433    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -2.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548   -2.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589   -2.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589   -1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -2.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121   -2.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -2.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6421   -2.4193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -2.4193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -3.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -2.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589   -3.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -3.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -3.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -3.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -2.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -2.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6421   -2.0068    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736    3.6569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    3.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    2.2269    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2296   -3.1358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3571   -2.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0547   -1.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2297   -1.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3571   -1.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0547   -2.7218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 26  1  0  0  0  0
  3 30  2  0  0  0  0
  4 21  2  0  0  0  0
  4 25  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 43  2  0  0  0  0
 20 44  2  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 32  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 31 46  2  0  0  0  0
 31 47  2  0  0  0  0
 31 48  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 35  1  0  0  0  0
 35 37  2  0  0  0  0
 35 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 49  2  0  0  0  0
 42 50  2  0  0  0  0
 42 51  1  0  0  0  0
M  CHG  2  10   1  45  -1
M  END
> <DATABASE_ID>
NP0336931

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN(CC1=CC=CC(=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(C1=CC=C(C=C1)S(O)(=O)=O)=C1C=CC(C=C1)=[N+](CC)CC1=CC=CC(=C1)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H36N2O9S3/c1-3-38(25-27-7-5-9-35(23-27)50(43,44)45)32-17-11-29(12-18-32)37(31-15-21-34(22-16-31)49(40,41)42)30-13-19-33(20-14-30)39(4-2)26-28-8-6-10-36(24-28)51(46,47)48/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)

> <INCHI_KEY>
FVGANPIKNNCIKX-UHFFFAOYSA-N

> <FORMULA>
C37H36N2O9S3

> <MOLECULAR_WEIGHT>
748.885

> <EXACT_MASS>
748.15829283

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
78.09031956503716

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[ethyl({4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(4-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene})azaniumyl]methyl}benzene-1-sulfonate

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
2.6766303596989505

> <ALOGPS_LOGS>
-6.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.812584035770307

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.333238941355958

> <JCHEM_PKA_STRONGEST_BASIC>
3.5212411479153674

> <JCHEM_POLAR_SURFACE_AREA>
172.19

> <JCHEM_REFRACTIVITY>
221.0435

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[ethyl({4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(4-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene})ammonio]methyl}benzenesulfonate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.329   0.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.329  -1.436   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.664  -2.206   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.994  -2.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.994   0.874   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.994   2.414   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.329   3.184   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.664   2.414   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.664   0.874   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -3.329   4.724   0.000  0.00  0.00           N+1
HETATM   11  C   UNK     0      -4.664   5.494   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.994   5.494   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.996   4.724   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.662   4.724   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.662   3.184   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.670   2.414   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.999   3.184   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.999   4.724   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.670   5.494   0.000  0.00  0.00           C+0
HETATM   20  S   UNK     0       3.334   5.494   0.000  0.00  0.00           S+0
HETATM   21  C   UNK     0      -1.994  -3.746   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.662  -4.516   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.670  -3.746   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.670  -2.206   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.662  -1.436   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.996  -1.436   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.331  -2.206   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.331  -3.746   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.996  -4.516   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.664  -3.746   0.000  0.00  0.00           C+0
HETATM   31  S   UNK     0      -8.665  -4.516   0.000  0.00  0.00           S+0
HETATM   32  N   UNK     0       1.999  -4.516   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       1.999  -6.056   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.334  -3.746   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.669  -4.516   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.670  -6.826   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.669  -6.056   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.001  -6.826   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.331  -6.056   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.331  -4.516   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.001  -3.746   0.000  0.00  0.00           C+0
HETATM   42  S   UNK     0       8.665  -3.746   0.000  0.00  0.00           S+0
HETATM   43  O   UNK     0       2.564   6.826   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.669   6.262   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.104   4.157   0.000  0.00  0.00           O-1
HETATM   46  O   UNK     0      -7.895  -5.853   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -10.000  -5.289   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -9.435  -3.184   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       7.895  -2.411   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      10.000  -2.976   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       9.435  -5.081   0.000  0.00  0.00           O+0
CONECT    1    2    5    9                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   26   30                                                  
CONECT    4    2   21   25                                                  
CONECT    5    1    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    1    8                                                       
CONECT   10    7   11   12                                                  
CONECT   11   10   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   14   18                                                       
CONECT   20   18   43   44   45                                             
CONECT   21    4   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25    4   24                                                       
CONECT   26    3   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30    3   29                                                       
CONECT   31   28   46   47   48                                             
CONECT   32   23   33   34                                                  
CONECT   33   32   36                                                       
CONECT   34   32   35                                                       
CONECT   35   34   37   41                                                  
CONECT   36   33                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   35   40                                                       
CONECT   42   40   49   50   51                                             
CONECT   43   20                                                            
CONECT   44   20                                                            
CONECT   45   20                                                            
CONECT   46   31                                                            
CONECT   47   31                                                            
CONECT   48   31                                                            
CONECT   49   42                                                            
CONECT   50   42                                                            
CONECT   51   42                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Value	Source
C.I. 42095	HMDB
C.I. FOOD green 2	HMDB
FD And C green no. 2	HMDB
Light green SF	HMDB
Light green SF yellowish	HMDB
Lissamine green SF	HMDB
N-Ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](4-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfobenzenemethanaminium hydroxide inner salt, 9ci	HMDB
Acid green 5	MeSH
FOOD Green 2	MeSH
3-{[ethyl({4-[(4-{ethyl[(3-sulfophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)(4-sulfophenyl)methyl]phenyl})amino]methyl}benzene-1-sulfonic acid	Generator
3-{[ethyl({4-[(4-{ethyl[(3-sulphophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)(4-sulphophenyl)methyl]phenyl})amino]methyl}benzene-1-sulphonate	Generator
3-{[ethyl({4-[(4-{ethyl[(3-sulphophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)(4-sulphophenyl)methyl]phenyl})amino]methyl}benzene-1-sulphonic acid	Generator

Chemical Formula

C₃₇H₃₆N₂O₉S₃

Average Mass

748.8850 Da

Monoisotopic Mass

748.15829 Da

IUPAC Name

3-{[ethyl({4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(4-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene})azaniumyl]methyl}benzene-1-sulfonate

Traditional Name

3-{[ethyl({4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(4-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene})ammonio]methyl}benzenesulfonate

CAS Registry Number

Not Available

SMILES

CCN(CC1=CC=CC(=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(C1=CC=C(C=C1)S(O)(=O)=O)=C1C=CC(C=C1)=[N+](CC)CC1=CC=CC(=C1)S([O-])(=O)=O

InChI Identifier

InChI=1S/C37H36N2O9S3/c1-3-38(25-27-7-5-9-35(23-27)50(43,44)45)32-17-11-29(12-18-32)37(31-15-21-34(22-16-31)49(40,41)42)30-13-19-33(20-14-30)39(4-2)26-28-8-6-10-36(24-28)51(46,47)48/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)

InChI Key

FVGANPIKNNCIKX-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylmethylamines

Direct Parent

Phenylbenzamines

Alternative Parents

Substituents

Phenylbenzamine
Diphenylmethane
Benzenesulfonate
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Benzenesulfonyl group
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Benzylamine
Aralkylamine
Secondary ketimine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Azomethine
Organosulfonic acid
Tertiary amine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.58	ALOGPS
logP	2.68	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	3.52	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	172.19 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	221.04 m³·mol⁻¹	ChemAxon
Polarizability	78.09 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0033391

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB011424

KNApSAcK ID

Not Available

Chemspider ID

398961

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

452941

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for C.I. Acid Green 5 (NP0336931)

MOL for NP0336931 (C.I. Acid Green 5)

3D MOL for NP0336931 (C.I. Acid Green 5)

3D SDF for NP0336931 (C.I. Acid Green 5)

3D-SDF for NP0336931 (C.I. Acid Green 5)

PDB for NP0336931 (C.I. Acid Green 5)

3D PDB for NP0336931 (C.I. Acid Green 5)

SMILES for NP0336931 (C.I. Acid Green 5)

INCHI for NP0336931 (C.I. Acid Green 5)

Structure for NP0336931 (C.I. Acid Green 5)

3D Structure for NP0336931 (C.I. Acid Green 5)