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    Technical details about Benzyl Violet 4B, learn more about the structure, uses, toxicity, action, side effects and more

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    Benzyl Violet 4B

    PharmaCompass

    Biopharma Group offers CDMO services with expertise in contract R&D for dried products & liquid formulations.

    Rochem, your partner in developing, sourcing, and supplying pharmaceutical & animal health ingredients of Chinese origin.

    2D Structure
    1. 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

    2D Structure

    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 Weight 733.9 g/mol
    Molecular Formula C39H40N3NaO6S2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count10
    Exact Mass733.22562263 g/mol
    Monoisotopic Mass733.22562263 g/mol
    Topological Polar Surface Area141 Ų
    Heavy Atom Count51
    Formal Charge0
    Complexity1340
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    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.

    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)

    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)

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