FD&C; VIOLET NO. 1--PROHIBITED

Relevant Data

Food Additives Approved by WHO:

BENZYL VIOLET 4B [show]

VIOLET 5 BN [show]

General Information

Mainterm	FD&C; VIOLET NO. 1--PROHIBITED
Doc Type	BAN
CAS Reg.No.(or other ID)	1694-09-3
Regnum	81.10 81.30

From www.fda.gov

Computed Descriptors

2D Structure
CID	5284479
IUPAC Name	sodium;3-[[4-[(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonate
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
InChI Key	AXMCIYLNKNGNOT-UHFFFAOYSA-M
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+]
Molecular Formula	C39H40N3NaO6S2
Wikipedia	benzyl violet

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	733.874
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	10
Complexity	1340.0
CACTVS Substructure Key Fingerprint	A A A D c f B / O C B g A A A A A A A A A A A A A A A A A A A A A A A w Y M G C A A A A A A A B V A A A H A Q A A A A A D A j B W A Q y w Y M A A A K g A y R i R H D C A E A h A g A I i B g Y Z J g I I C L A k Z G E I A h g g A D I y A c Q g M A O C A A A g A A A A A A Q A A E A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	141.0
Monoisotopic Mass	733.226
Exact Mass	733.226
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	51
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	2

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenylmethylamines
Intermediate Tree Nodes	Not available
Direct Parent	Phenylbenzamines
Alternative Parents	Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Azomethines Benzenesulfonyl compounds Sulfonyls Hydrocarbon derivatives Diphenylmethanes Organic zwitterions Organic oxides Dialkylarylamines Organic sodium salts Benzenesulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Aniline and substituted anilines Organosulfonic acids Aralkylamines Secondary ketimines Benzylamines
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylbenzamine - Diphenylmethane - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Benzylamine - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Aralkylamine - Azomethine - Secondary ketimine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Tertiary amine - Organic alkali metal salt - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organic zwitterion - Organic salt - Organic sodium salt - Aromatic homomonocyclic compound
Description	This compound 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.

From ClassyFire