BLUE VRS

General Information

Synonyms:	CI ACID BLUE 1, CI FOOD BLUE 4
Chemical Names:	SODIUM SALT OF [4-[alpha-[p-(DIETHYLAMINO)PHENYL]-2,4-DISULFOBENZYLIDENE]-2,5- CYCLOHEXADIEN-1-YLIDENE]DIETHYLAMMONIUM HYDROXIDE, INNER SALT
CAS number:	129-17-9
Functional Class:	Food Additives COLOUR

From apps.who.int

Evaluations

Evaluation year:	1964
Meeting:	28
Specs Code:	W
Report:	NMRS 38/TRS 309-JECFA 8/21
Specification:	WITHDRAWN (1984)

From apps.who.int

Computed Descriptors

2D Structure
CID	8507
IUPAC Name	sodium;4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulfonate
InChI	InChI=1S/C27H32N2O6S2.Na/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35;/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1
InChI Key	SJEYSFABYSGQBG-UHFFFAOYSA-M
Canonical SMILES	CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=C(C=C(C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]
Molecular Formula	C27H31N2NaO6S2
Wikipedia	sulfan blue

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	566.663
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Complexity	1040.0
CACTVS Substructure Key Fingerprint	A A A D c e B 7 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 I A A A A A A A A A B Q 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 G A A A A E A E A A A w A A A A g A g A A A A A A A A A A A = =
Topological Polar Surface Area	137.0
Monoisotopic Mass	566.152
Exact Mass	566.152
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	38
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	Diphenylmethanes
Intermediate Tree Nodes	Not available
Direct Parent	Diphenylmethanes
Alternative Parents	Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Azomethines Benzenesulfonyl compounds Sulfonyls Hydrocarbon derivatives Organic zwitterions Organic oxides Dialkylarylamines Organic sodium salts Benzenesulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Aniline and substituted anilines Organosulfonic acids Secondary ketimines
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Diphenylmethane - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Azomethine - Secondary ketimine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Tertiary amine - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic alkali metal salt - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Organosulfur compound - Organic zwitterion - Organic salt - Organic sodium salt - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

From ClassyFire