NP-MRD: Showing NP-Card for C.I. Acid Violet 49 (NP0338337)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 14:58:11 UTC

Updated at

2024-09-11 14:58:11 UTC

NP-MRD ID

NP0338337

Secondary Accession Numbers

None

Natural Product Identification

Common Name

C.I. Acid Violet 49

Description

C.I. Acid Violet 49, also known as acid violet or benzyl violet, 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 Violet 49 is a strong basic compound (based on its pKa). C.I. Acid Violet 49 is a potentially toxic compound.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241220322D          

 50 54  0  0  0  0            999 V2000
   -0.6665    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1580    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048   -0.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788   -0.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849    0.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982    1.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849    2.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703    1.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835   -1.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955   -1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955   -0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835   -0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1431    0.2069    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5553   -0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5553    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1431    1.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3799   -0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7922    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6181    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0318   -0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6181   -1.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7922   -1.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0304    0.9216    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4477    1.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6132    0.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4427    1.6362    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7114    2.1570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260    1.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7114    2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101   -1.7446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248   -1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101   -2.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955   -2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493   -1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6617   -2.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -2.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985   -1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6617   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985    0.0955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    0.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -0.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3108    0.8102    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  1  0  0  0  0
  4 14  2  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 20  2  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 34  1  0  0  0  0
 13 14  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
 17 37  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 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  2  0  0  0  0
 41 46  1  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
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  2  0  0  0  0
 47 50  1  0  0  0  0
M  CHG  2  20   1  33  -1
M  END


  Mrv0541 02241220322D          

 50 54  0  0  0  0            999 V2000
   -0.6665    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1580    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048   -0.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788   -0.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849    0.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982    1.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849    2.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703    1.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835   -1.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955   -1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955   -0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835   -0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1431    0.2069    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5553   -0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5553    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1431    1.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3799   -0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7922    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6181    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0318   -0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6181   -1.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7922   -1.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0304    0.9216    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4477    1.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6132    0.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4427    1.6362    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7114    2.1570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260    1.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7114    2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101   -1.7446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248   -1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101   -2.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955   -2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493   -1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6617   -2.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -2.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985   -1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6617   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985    0.0955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    0.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -0.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3108    0.8102    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  1  0  0  0  0
  4 14  2  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 20  2  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 34  1  0  0  0  0
 13 14  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
 17 37  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 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  2  0  0  0  0
 41 46  1  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
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  2  0  0  0  0
 47 50  1  0  0  0  0
M  CHG  2  20   1  33  -1
M  END
> <DATABASE_ID>
NP0338337

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H41N3O6S2/c1-5-41(27-29-9-7-11-37(25-29)49(43,44)45)35-21-15-32(16-22-35)39(31-13-19-34(20-14-31)40(3)4)33-17-23-36(24-18-33)42(6-2)28-30-10-8-12-38(26-30)50(46,47)48/h7-26H,5-6,27-28H2,1-4H3,(H-,43,44,45,46,47,48)

> <INCHI_KEY>
IHZXTIBMKNSJCJ-UHFFFAOYSA-N

> <FORMULA>
C39H41N3O6S2

> <MOLECULAR_WEIGHT>
711.889

> <EXACT_MASS>
711.243677439

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
77.35173525401262

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.517025640147831

> <ALOGPS_LOGS>
-6.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-1.5270789153857738

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.212702385625863

> <JCHEM_PKA_STRONGEST_BASIC>
4.567183916728616

> <JCHEM_POLAR_SURFACE_AREA>
121.05999999999999

> <JCHEM_REFRACTIVITY>
224.84959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(4-{[4-(dimethylamino)phenyl](4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)methylidene}cyclohexa-2,5-dien-1-ylidene)(ethyl)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      -1.244   0.386   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.295   0.386   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.065  -0.948   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.065   1.720   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.014   1.720   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.556   1.720   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.328   0.386   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.556  -0.951   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.014  -0.951   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.398   0.951   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.730   1.720   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.730   3.257   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.398   4.024   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.065   3.257   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.065  -2.487   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.396  -3.257   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.725  -2.487   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.725  -0.948   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.396  -0.181   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -5.867   0.386   0.000  0.00  0.00           N+1
HETATM   21  C   UNK     0      -6.637  -0.948   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.637   1.720   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.867   3.054   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.176  -0.948   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.945   0.386   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.487   0.386   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.259  -0.948   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.487  -2.284   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.945  -2.284   0.000  0.00  0.00           C+0
HETATM   30  S   UNK     0     -11.257   1.720   0.000  0.00  0.00           S+0
HETATM   31  O   UNK     0     -10.169   2.808   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -12.345   0.632   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -12.026   3.054   0.000  0.00  0.00           O-1
HETATM   34  N   UNK     0       5.061   4.026   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       6.395   3.257   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.061   5.565   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       5.059  -3.257   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       6.393  -2.487   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.059  -4.796   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.725  -5.565   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.932  -2.487   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.702  -3.821   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.241  -3.821   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.011  -2.487   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.241  -1.156   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.702  -1.156   0.000  0.00  0.00           C+0
HETATM   47  S   UNK     0      11.011   0.178   0.000  0.00  0.00           S+0
HETATM   48  O   UNK     0       9.676   0.948   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      12.345  -0.591   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      11.780   1.512   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   20                                                  
CONECT    8    7    9                                                       
CONECT    9    1    8                                                       
CONECT   10    4   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   34                                                  
CONECT   13   12   14                                                       
CONECT   14    4   13                                                       
CONECT   15    3   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   37                                                  
CONECT   18   17   19                                                       
CONECT   19    3   18                                                       
CONECT   20    7   21   22                                                  
CONECT   21   20   24                                                       
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   24   28                                                       
CONECT   30   26   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   12   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   17   38   39                                                  
CONECT   38   37   41                                                       
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   41   45                                                       
CONECT   47   45   48   49   50                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   47                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Value	Source
A.f. violet no 1	HMDB
A.F. violet no. 1	HMDB
Acid fast violet 5BN	HMDB
Acid violet	HMDB
Acid violet 49	HMDB
Acid violet 4BNP	HMDB
Acid violet 4BNS	HMDB
Acid violet 5b	HMDB
Acid violet 5BN	HMDB
Acid violet 6b	HMDB
Acid violet S	HMDB
Acilan violet S4BN	HMDB
Acilon violet S 4BN	HMDB
AF violet no. 1	HMDB
Aizen acid violet 5BH	HMDB
Aizen FOOD violet no. 1	HMDB
Atlantic acid violet 4BNS	HMDB
Benzyl violet	HMDB
Benzyl violet 3b	HMDB
BENZYL violet 48	HMDB
Benzyl violet 4b	HMDB
C.I. 42640	HMDB
C.I. acid violet 49 (sodium salt)	HMDB
C.I. FOOD violet 2	HMDB
Calcocid violet 4BNS	HMDB
CI acid violet 49	HMDB
CI acid violet 49, sodium salt	HMDB
CI FOOD violet 2	HMDB
Cogilor violet 411.12	HMDB
Coomassie violet	HMDB
D And c violet no. 1	HMDB
Eriosin violet 3b	HMDB
Fast acid violet 5BN	HMDB
FD & C viole T #1 (benzyl violet 48)	HMDB
FD & C violet #1 (benzyl violet 48)	HMDB
FD & c violet 1	HMDB
FD & C violet no. 1	HMDB
FD And C violet 1	HMDB
FD And C violet no. 1	HMDB
FD&C violet no. 1	HMDB
FOOD Violet 2	HMDB
Formyl violet S4BN	HMDB
Hidacid wool violet 5b	HMDB
Intracid violet 4BNS	HMDB
Kiton violet 4BNS	HMDB
N-[4-[[4-(Dimethylamino)phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfobenzenemethanaminium inner salt, 9ci	HMDB
Orient water violet 1	HMDB
Pergacid violet 2b	HMDB
Pergacid violet 3b	HMDB
Polaxal viol et 6b	HMDB
Polaxal violet 6b	HMDB
Serva violet 49	HMDB
Sol ar violet 5BN	HMDB
Solar violet 5BN	HMDB
Tertracid brilliant violet 6b	HMDB
Tetracid brilliant violet 6b	HMDB
Violet 2	HMDB
Violet 5b	HMDB
Violet 5BN	HMDB
Violet 6b	HMDB
Violet no. 1	HMDB
Wool violet	HMDB
Wool violet 4BN	HMDB
Wool violet 5BN	HMDB
3-{[(4-{[4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene](4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)methyl}phenyl)(ethyl)amino]methyl}benzene-1-sulfonic acid	Generator
3-{[(4-{[4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene](4-{ethyl[(3-sulphophenyl)methyl]amino}phenyl)methyl}phenyl)(ethyl)amino]methyl}benzene-1-sulphonate	Generator
3-{[(4-{[4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene](4-{ethyl[(3-sulphophenyl)methyl]amino}phenyl)methyl}phenyl)(ethyl)amino]methyl}benzene-1-sulphonic acid	Generator
FOOD Violet no. 2	MeSH

Chemical Formula

C₃₉H₄₁N₃O₆S₂

Average Mass

711.8890 Da

Monoisotopic Mass

711.24368 Da

IUPAC Name

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

Traditional Name

3-{[(4-{[4-(dimethylamino)phenyl](4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)methylidene}cyclohexa-2,5-dien-1-ylidene)(ethyl)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)N(C)C)=C1C=CC(C=C1)=[N+](CC)CC1=CC=CC(=C1)S([O-])(=O)=O

InChI Identifier

InChI=1S/C39H41N3O6S2/c1-5-41(27-29-9-7-11-37(25-29)49(43,44)45)35-21-15-32(16-22-35)39(31-13-19-34(20-14-31)40(3)4)33-17-23-36(24-18-33)42(6-2)28-30-10-8-12-38(26-30)50(46,47)48/h7-26H,5-6,27-28H2,1-4H3,(H-,43,44,45,46,47,48)

InChI Key

IHZXTIBMKNSJCJ-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	2.1	ALOGPS
logP	2.52	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	4.57	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	121.06 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	224.85 m³·mol⁻¹	ChemAxon
Polarizability	77.35 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

HMDB0033385

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB011415

KNApSAcK ID

Not Available

Chemspider ID

3837707

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4648096

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 Violet 49 (NP0338337)

MOL for NP0338337 (C.I. Acid Violet 49)

3D MOL for NP0338337 (C.I. Acid Violet 49)

3D SDF for NP0338337 (C.I. Acid Violet 49)

3D-SDF for NP0338337 (C.I. Acid Violet 49)

PDB for NP0338337 (C.I. Acid Violet 49)

3D PDB for NP0338337 (C.I. Acid Violet 49)

SMILES for NP0338337 (C.I. Acid Violet 49)

INCHI for NP0338337 (C.I. Acid Violet 49)

Structure for NP0338337 (C.I. Acid Violet 49)

3D Structure for NP0338337 (C.I. Acid Violet 49)