ChemFOnt: Showing chemical card for C.I. Acid Violet 49 (CFc000014481)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:03:11 UTC

Chemfont ID

CFc000014481

Molecule Identification

Common Name

C.I. Acid Violet 49

Definition

Dye, use now prohibited in food.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
A.f. violet no 1	HMDB
A.F. violet no. 1	HMDB
Acid fast violet 5BN	HMDB
Acid violet	HMDB
Acid violet 49	HMDB
Acid violet 4BNP	HMDB
Acid violet 4BNS	HMDB
Acid violet 5b	HMDB
Acid violet 5BN	HMDB
Acid violet 6b	HMDB
Acid violet S	HMDB
Acilan violet S4BN	HMDB
Acilon violet S 4BN	HMDB
AF violet no. 1	HMDB
Aizen acid violet 5BH	HMDB
Aizen FOOD violet no. 1	HMDB
Atlantic acid violet 4BNS	HMDB
Benzyl violet	HMDB
Benzyl violet 3b	HMDB
BENZYL violet 48	HMDB
Benzyl violet 4b	HMDB
C.I. 42640	HMDB
C.I. acid violet 49 (sodium salt)	HMDB
C.I. FOOD violet 2	HMDB
Calcocid violet 4BNS	HMDB
CI acid violet 49	HMDB
CI acid violet 49, sodium salt	HMDB
CI FOOD violet 2	HMDB
Cogilor violet 411.12	HMDB
Coomassie violet	HMDB
D And c violet no. 1	HMDB
Eriosin violet 3b	HMDB
Fast acid violet 5BN	HMDB
FD & C viole T #1 (benzyl violet 48)	HMDB
FD & C violet #1 (benzyl violet 48)	HMDB
FD & c violet 1	HMDB
FD & C violet no. 1	HMDB
FD And C violet 1	HMDB
FD And C violet no. 1	HMDB
FD&C violet no. 1	HMDB
FOOD Violet 2	HMDB
Formyl violet S4BN	HMDB
Hidacid wool violet 5b	HMDB
Intracid violet 4BNS	HMDB
Kiton violet 4BNS	HMDB
N-[4-[[4-(dimethylamino)Phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfobenzenemethanaminium inner salt, 9ci	HMDB
Orient water violet 1	HMDB
Pergacid violet 2b	HMDB
Pergacid violet 3b	HMDB
Polaxal viol et 6b	HMDB
Polaxal violet 6b	HMDB
Serva violet 49	HMDB
Sol ar violet 5BN	HMDB
Solar violet 5BN	HMDB
Tertracid brilliant violet 6b	HMDB
Tetracid brilliant violet 6b	HMDB
Violet 2	HMDB
Violet 5b	HMDB
Violet 5BN	HMDB
Violet 6b	HMDB
Violet no. 1	HMDB
Wool violet	HMDB
Wool violet 4BN	HMDB
Wool violet 5BN	HMDB
3-{[(4-{[4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene](4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)methyl}phenyl)(ethyl)amino]methyl}benzene-1-sulfonic acid	Generator
3-{[(4-{[4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene](4-{ethyl[(3-sulphophenyl)methyl]amino}phenyl)methyl}phenyl)(ethyl)amino]methyl}benzene-1-sulphonate	Generator
3-{[(4-{[4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene](4-{ethyl[(3-sulphophenyl)methyl]amino}phenyl)methyl}phenyl)(ethyl)amino]methyl}benzene-1-sulphonic acid	Generator
FOOD Violet no. 2	MeSH

Chemical Formula

C₃₉H₄₁N₃O₆S₂

Average Molecular Weight

711.889

Monoisotopic Molecular Weight

711.243677439

IUPAC Name

3-{[(4-{[4-(dimethylamino)phenyl](4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)methylidene}cyclohexa-2,5-dien-1-ylidene)(ethyl)azaniumyl]methyl}benzene-1-sulfonate

Traditional Name

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

CAS Registry Number

1694-09-3

SMILES

CCN(CC1=CC=CC(=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(C1=CC=C(C=C1)N(C)C)=C1C=CC(C=C1)=[N+](CC)CC1=CC=CC(=C1)S([O-])(=O)=O

InChI Identifier

InChI=1S/C39H41N3O6S2/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)

InChI Key

IHZXTIBMKNSJCJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylmethylamines

Direct Parent

Phenylbenzamines

Alternative Parents

Substituents

Phenylbenzamine
Diphenylmethane
Benzenesulfonate
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Benzenesulfonyl group
Benzylamine
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Aralkylamine
Azomethine
Secondary ketimine
Organic sulfonic acid or derivatives
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Tertiary amine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organopnictogen compound
Organosulfur compound
Organonitrogen compound
Organic oxygen compound
Amine
Organic oxide
Organic nitrogen compound
Organic zwitterion
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Exogenous

Exogenous (HMDB: HMDB0033385)

Food

Food (HMDB: HMDB0033385)

Process

Not Available

Role

Industrial application

Food and nutrition

Food and nutrition (HMDB: HMDB0033385)

Biological role

Nutrient (HMDB: HMDB0033385)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00011 g/L	ALOGPS
logP	2.1	ALOGPS
logP	2.52	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	4.57	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	121.06 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	224.85 m³·mol⁻¹	ChemAxon
Polarizability	77.35 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0033385

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011415

KNApSAcK ID

Not Available

Chemspider ID

3837707

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4648096

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for C.I. Acid Violet 49 (CFc000014481)

MOL for CFc000014481 (C.I. Acid Violet 49)

3D MOL for CFc000014481 (C.I. Acid Violet 49)

3D SDF for CFc000014481 (C.I. Acid Violet 49)

3D-SDF for CFc000014481 (C.I. Acid Violet 49)

PDB for CFc000014481 (C.I. Acid Violet 49)

3D PDB for CFc000014481 (C.I. Acid Violet 49)

SMILES for CFc000014481 (C.I. Acid Violet 49)

INCHI for CFc000014481 (C.I. Acid Violet 49)

Structure for CFc000014481 (C.I. Acid Violet 49)

3D Structure for CFc000014481 (C.I. Acid Violet 49)