GUINEA GREEN B

Relevant Data

Food Additives Approved in the United States

FD&C; GREEN NO. 1--PROHIBITED [show][hide]

Mainterm FD&C; GREEN NO. 1--PROHIBITED

Doc Type BAN

CAS number 4680-78-8

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General Information

Synonyms:	CI FOOD GREEN 1, FD AND C GREEN No. 1
Chemical Names:	MONOSODIUM SALT OF 4[4-(N-ETHYL-p-SULFOBENZYLAMINO)-DIPHENYL-METHYLENE]- [1-(N-ETHYL-p-SULFONIUMBENZYL)-delta-2,5-CYCLOHEXADIENIMINE]
CAS number:	4680-78-8
Functional Class:	Food Additives COLOUR

From apps.who.int

Evaluations

From apps.who.int

Computed Descriptors

2D Structure
CID	20803
IUPAC Name	sodium;3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]anilino]methyl]benzenesulfonate
InChI	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
Canonical SMILES	CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5.[Na+]
Molecular Formula	C37H35N2NaO6S2
Wikipedia	Guinee green B

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	690.805
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Complexity	1250.0
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	137.0
Monoisotopic Mass	690.183
Exact Mass	690.183
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	48
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