Benzyl Violet 4B

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Also known as: Acid violet 49, 1694-09-3, Acid violet 6b, Coomassie violet, Food violet 2, C.i. acid violet 49

Molecular Formula

C₃₉H₄₀N₃NaO₆S₂

Molecular Weight

733.9 g/mol

InChI Key

AXMCIYLNKNGNOT-UHFFFAOYSA-M

1 2D Structure

Benzyl Violet 4B

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;3-[[4-[(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonate

2.1.2 InChI

InChI=1S/C39H41N3O6S2.Na/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);/q;+1/p-1

2.1.3 InChI Key

AXMCIYLNKNGNOT-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](C)C)C=C3)C4=CC=C(C=C4)N(CC)CC5=CC(=CC=C5)S(=O)(=O)[O-].[Na+]

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Acid Violet 49

2. Acid Violet 6b

3. C.i. 42640

4. Fd And C Violet No. 1

5. Food Violet No. 2

6. Violet 6b

7. Violet No. 1

2.2.2 Depositor-Supplied Synonyms

1. Acid Violet 49

2. 1694-09-3

3. Acid Violet 6b

4. Coomassie Violet

5. Food Violet 2

6. C.i. Acid Violet 49

7. Fd & C Violet No. 1

8. Coomassie Violet; D And C Violet No. 1

9. Sodium 3-(((4-((4-(dimethylamino)phenyl)(4-(ethyl(3-sulfonatobenzyl)amino)phenyl)methylene)cyclohexa-2,5-dien-1-ylidene)(ethyl)ammonio)methyl)benzenesulfonate

10. Sodium 3-({[(1z,4z)-4-{[4-(dimethylamino)phenyl](4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)methylidene}cyclohexa-2,5-dien-1-ylidene](ethyl)ammonio}methyl)benzenesulfonate

11. Sodium;3-[[4-[[4-(dimethylamino)phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-n-ethylanilino]methyl]benzenesulfonate

12. D And C Violet No.

13. 1 Dispersed Violet 12197

14. Schembl5444580

15. Schembl9108467

16. Dtxsid7021441

17. Baa69409

18. Mfcd00054261

19. Akos015903676

20. Akos024421062

21. Sodium;3-[[4-[(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]methyl]-n-ethylanilino]methyl]benzenesulfonate

22. Acid Violet 49 100 Microg/ml In Ethanol

23. D88289

24. (s)-2-(1-naphthylmethyl)succinicacid-1-methylester

25. Sodium 3-(((4-((z)-(4-(dimethylamino)phenyl)((z)-4-(ethyl(3-sulfonatobenzyl)iminio)cyclohexa-2,5-dienylidene)methyl)phenyl)(ethyl)amino)methyl)benzenesulfonate

2.3 Create Date

2005-11-20

3 Chemical and Physical Properties

Molecular Formula	C₃₉H₄₀N₃NaO₆S₂
Molecular Weight	733.9 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	10
Exact Mass	733.22562263 g/mol
Monoisotopic Mass	733.22562263 g/mol
Topological Polar Surface Area	141 Å²
Heavy Atom Count	51
Formal Charge	0
Complexity	1340
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

4 Pharmacology and Biochemistry

4.1 Absorption, Distribution and Excretion

BENZYL VIOLET 4B EXHIBITS HIGH PLASMA PROTEIN BINDING. /IN EXPTL SYSTEMS/

IARC. Monographs on the Evaluation of the Carcinogenic Risk of Chemicals to Humans. Geneva: World Health Organization, International Agency for Research on Cancer, 1972-PRESENT. (Multivolume work). Available at: https://monographs.iarc.fr/ENG/Classification/index.php, p. V16 159 (1978)

STUDIES IN RATS & DOGS WITH ORAL ADMIN OF BENZYL VIOLET 4B INDICATES THAT ONLY SMALL AMT OF THE DYE (LESS THAN 5%) ARE ABSORBED & EXCRETED, MAINLY IN THE FECES.

COLOR HARDLY ABSORBED WHEN GIVEN ORALLY; ONLY 0.89% OF DOSE RECOVERED FROM BILE AFTER 24 HR. RAPIDLY EXCRETED THROUGH BILE IF GIVEN IV.

MINEGISHI K ET AL; METAB OF TRIPHENYLMETHANE COLORS. II. ABSORPTION, EXCRETION & DISTRIBUTION OF BENZYL VIOLET 4B (FD & C VIOLET NUMBER 1) IN RATS; TOXICOLOGY 7 (3) 367-83 (1977)

LEVELS OF COLOR IN LIVER, KIDNEY, ABDOMINAL MUSCLE & BLOOD SERUM RANGED 1-3 MUG/G OF TISSUE IN RATS FED DIET CONTAINING 5% VIOLET/8 WK.

MINEGISHI K ET AL; METAB OF TRIPHENYLMETHANE COLORS. II. ABSORPTION, EXCRETION & DISTRIBUTION OF BENZYL VIOLET 4B (FD & C VIOLET NUMBER 1) IN RATS; TOXICOLOGY 7 (3) 367-83 (1977)