NP-MRD: Showing NP-Card for C.I. Acid Green 3 (NP0336792)

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Record Information

Version

2.0

Created at

2024-09-11 07:50:44 UTC

Updated at

2024-09-11 07:50:45 UTC

NP-MRD ID

NP0336792

Secondary Accession Numbers

None

Natural Product Identification

Common Name

C.I. Acid Green 3

Description

C.I. Acid Green 3, also known as c.I. FOOD green 1 or ethyl p-tosylate, 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 3 is a strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241215092D          

 47 51  0  0  0  0            999 V2000
    0.6854   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4582   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1704   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1704   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4582    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1704   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3155   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.4438    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5441   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9742   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6878   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6878   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9742   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3155   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0291   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7415   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7415   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0291   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4014   -1.0312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1715   -0.9763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4014   -0.2062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7690   -0.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4565   -1.0312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1715   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4565   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0395   -0.4483    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 15  2  0  0  0  0
  3 19  1  0  0  0  0
  4 10  2  0  0  0  0
  4 14  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 25  2  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 35  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 40  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 44  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 40 43  2  0  0  0  0
 44 45  2  0  0  0  0
 44 46  2  0  0  0  0
 44 47  1  0  0  0  0
M  CHG  2  25   1  42  -1
M  END


  Mrv0541 02241215092D          

 47 51  0  0  0  0            999 V2000
    0.6854   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4582   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1704   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1704   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4582    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1704   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3155   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.4438    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5441   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9742   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6878   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6878   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9742   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3155   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0291   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7415   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7415   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0291   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4014   -1.0312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1715   -0.9763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4014   -0.2062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7690   -0.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4565   -1.0312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1715   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4565   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0395   -0.4483    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 15  2  0  0  0  0
  3 19  1  0  0  0  0
  4 10  2  0  0  0  0
  4 14  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 25  2  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 35  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 40  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 44  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 40 43  2  0  0  0  0
 44 45  2  0  0  0  0
 44 46  2  0  0  0  0
 44 47  1  0  0  0  0
M  CHG  2  25   1  42  -1
M  END
> <DATABASE_ID>
NP0336792

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H36N2O6S2/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45)

> <INCHI_KEY>
SRRJCDUOSQWHGS-UHFFFAOYSA-N

> <FORMULA>
C37H36N2O6S2

> <MOLECULAR_WEIGHT>
668.822

> <EXACT_MASS>
668.201478274

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
72.3148458541951

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
4.778424771076991

> <ALOGPS_LOGS>
-7.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-1.5272073012614031

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.213016346495614

> <JCHEM_PKA_STRONGEST_BASIC>
3.523005864061588

> <JCHEM_POLAR_SURFACE_AREA>
117.82000000000001

> <JCHEM_REFRACTIVITY>
210.421

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[ethyl({4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(phenyl)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       1.279  -0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.055   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.390  -0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.055   1.925   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.614   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.946  -0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.946  -1.925   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.614  -2.695   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.279  -1.925   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.390   2.695   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.390   4.235   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.055   5.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.279   4.235   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.279   2.695   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.390  -1.925   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.722  -2.695   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.051  -1.925   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.051  -0.385   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.722   0.385   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -5.386  -2.695   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -6.721  -1.925   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.386  -4.235   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.051  -5.005   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.056  -2.695   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       5.281  -2.695   0.000  0.00  0.00           N+1
HETATM   26  C   UNK     0       6.616  -1.925   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.281  -4.235   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.616  -5.005   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.951  -2.695   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.285  -1.925   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.617  -2.695   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.617  -4.235   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.285  -5.005   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.951  -4.235   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.056  -4.235   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.388  -5.005   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.717  -4.235   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.717  -2.695   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.388  -1.925   0.000  0.00  0.00           C+0
HETATM   40  S   UNK     0      11.949  -1.925   0.000  0.00  0.00           S+0
HETATM   41  O   UNK     0      13.387  -1.822   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      11.949  -0.385   0.000  0.00  0.00           O-1
HETATM   43  O   UNK     0      10.769  -1.063   0.000  0.00  0.00           O+0
HETATM   44  S   UNK     0     -12.052  -1.925   0.000  0.00  0.00           S+0
HETATM   45  O   UNK     0     -13.387  -2.695   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -12.052  -0.385   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -13.140  -0.837   0.000  0.00  0.00           O+0
CONECT    1    2    5    9                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   15   19                                                  
CONECT    4    2   10   14                                                  
CONECT    5    1    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   25                                                  
CONECT    8    7    9                                                       
CONECT    9    1    8                                                       
CONECT   10    4   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    4   13                                                       
CONECT   15    3   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19    3   18                                                       
CONECT   20   17   21   22                                                  
CONECT   21   20   24                                                       
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   21   35   39                                                  
CONECT   25    7   26   27                                                  
CONECT   26   25   29                                                       
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   29   33                                                       
CONECT   35   24   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   44                                                  
CONECT   39   24   38                                                       
CONECT   40   31   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40                                                            
CONECT   44   38   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

View in JSmol

Synonyms

Value	Source
Benzenesulfonic acid, 4-methyl-, ethyl ester	HMDB
C.I. FOOD green 1	HMDB
Ethyl 4-methylbenzenesulfonate	HMDB
Ethyl p-methyl benzenesulfonate	HMDB
Ethyl p-methylbenzenesulfonate	HMDB
Ethyl p-toluenesulfonate	HMDB
Ethyl p-tosylate	HMDB
Ethyl p-TS	HMDB
Ethyl PTS	HMDB
Ethyl toluene-4-sulphonate	HMDB
Ethyl tosylate	HMDB
Ethyl-p-toluenesulfonate	HMDB
Ethylester kyseliny p-toluensulfonove	HMDB
FD And C green no. 1	HMDB
Guinea green b	HMDB
N-Ethyl-N-[4-[[4-ethyl[(3-sulfophenyl)methyl]amino]phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene-3-sulfobenzenemethanaminium hydroxide inner salt, 9ci	HMDB
p-Toluenesulfonic acid, ethyl ester	HMDB
FOOD Green 1	HMDB
3-{[ethyl({4-[(4-{ethyl[(3-sulfophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)(phenyl)methyl]phenyl})amino]methyl}benzene-1-sulfonic acid	Generator
3-{[ethyl({4-[(4-{ethyl[(3-sulphophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)(phenyl)methyl]phenyl})amino]methyl}benzene-1-sulphonate	Generator
3-{[ethyl({4-[(4-{ethyl[(3-sulphophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)(phenyl)methyl]phenyl})amino]methyl}benzene-1-sulphonic acid	Generator
C.I. acid green 3	MeSH

Chemical Formula

C₃₇H₃₆N₂O₆S₂

Average Mass

668.8220 Da

Monoisotopic Mass

668.20148 Da

IUPAC Name

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

Traditional Name

3-{[ethyl({4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(phenyl)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=CC=C1)=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S([O-])(=O)=O

InChI Identifier

InChI=1S/C37H36N2O6S2/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45)

InChI Key

SRRJCDUOSQWHGS-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
Benzylamine
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Aralkylamine
Azomethine
Secondary ketimine
Organic sulfonic acid or derivatives
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Tertiary amine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organopnictogen compound
Organosulfur compound
Organonitrogen compound
Organic oxygen compound
Amine
Organic oxide
Organic nitrogen compound
Organic zwitterion
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	1.91	ALOGPS
logP	4.78	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	3.52	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	117.82 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	210.42 m³·mol⁻¹	ChemAxon
Polarizability	72.31 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

HMDB0032768

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB010736

KNApSAcK ID

Not Available

Chemspider ID

65981

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73226

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 3 (NP0336792)

MOL for NP0336792 (C.I. Acid Green 3)

3D MOL for NP0336792 (C.I. Acid Green 3)

3D SDF for NP0336792 (C.I. Acid Green 3)

3D-SDF for NP0336792 (C.I. Acid Green 3)

PDB for NP0336792 (C.I. Acid Green 3)

3D PDB for NP0336792 (C.I. Acid Green 3)

SMILES for NP0336792 (C.I. Acid Green 3)

INCHI for NP0336792 (C.I. Acid Green 3)

Structure for NP0336792 (C.I. Acid Green 3)

3D Structure for NP0336792 (C.I. Acid Green 3)