Mrv0541 09111215272D          

 48 51  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.1556   -1.2551    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.9806   -1.2551    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9806   -0.4301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8056   -1.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9806   -2.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6951   -2.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6951   -3.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9806   -3.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2661   -3.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2661   -2.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517   -3.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   -3.3176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   -2.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227   -2.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227   -1.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   -0.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517   -1.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517   -2.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    1.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    1.6324    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9793    2.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    2.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    1.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    1.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    1.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    1.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    2.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    2.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    2.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    3.6949    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609    3.6949    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359    4.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109    3.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    1.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    1.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517    0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517    1.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2661    1.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9806    1.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9806    0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2661   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227   -3.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -3.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  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
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  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
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  2  0  0  0  0
 24 39  1  0  0  0  0
 39 40  2  0  0  0  0
 21 40  1  0  0  0  0
 20 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 13 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  CHG  4   1   1   2  -1  25   1  36  -1
M  END
> <DATABASE_ID>
CHEM004424

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].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.Na/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);/q;+1/p-1

> <INCHI_KEY>
XKTMIJODWOEBKO-UHFFFAOYSA-M

> <FORMULA>
C37H35N2NaO6S2

> <MOLECULAR_WEIGHT>
690.803

> <EXACT_MASS>
690.183422917

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
71.26498167549065

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
4.778424771076991

> <ALOGPS_LOGS>
-8.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-1.5272073012614023

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.213016346495614

> <JCHEM_PKA_STRONGEST_BASIC>
3.523005864061588

> <JCHEM_POLAR_SURFACE_AREA>
120.64999999999998

> <JCHEM_REFRACTIVITY>
209.29929999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.73e-06 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
C.I. Acid Green 3

> <CAS>
4680-78-8

> <SYNONYMS>
Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene]-3-sulfo-, inner salt, sodium salt (1:1); FD&C Green No. 1; FD&C GREEN NO. 1--PROHIBITED; Guinea Green B; sodium 3-{[ethyl({4-[(4-{ethyl[(3-sulfonatophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)(phenyl)methyl]phenyl})amino]methyl}benzene-1-sulfonate

$$$$