ChemFOnt: Showing chemical card for C.I. Acid Green 5 (CFc000014486)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:03:12 UTC

Chemfont ID

CFc000014486

Molecule Identification

Common Name

C.I. Acid Green 5

Definition

Dye. prohibited from use in food.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
C.I. 42095	HMDB
C.I. FOOD green 2	HMDB
FD And C green no. 2	HMDB
Light green SF	HMDB
Light green SF yellowish	HMDB
Lissamine green SF	HMDB
N-Ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](4-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfobenzenemethanaminium hydroxide inner salt, 9ci	HMDB
3-{[ethyl({4-[(4-{ethyl[(3-sulfophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)(4-sulfophenyl)methyl]phenyl})amino]methyl}benzene-1-sulfonic acid	Generator
3-{[ethyl({4-[(4-{ethyl[(3-sulphophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)(4-sulphophenyl)methyl]phenyl})amino]methyl}benzene-1-sulphonate	Generator
3-{[ethyl({4-[(4-{ethyl[(3-sulphophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)(4-sulphophenyl)methyl]phenyl})amino]methyl}benzene-1-sulphonic acid	Generator
Acid green 5	MeSH
FOOD Green 2	MeSH

Chemical Formula

C₃₇H₃₆N₂O₉S₃

Average Molecular Weight

748.885

Monoisotopic Molecular Weight

748.15829283

IUPAC Name

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

Traditional Name

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

CAS Registry Number

25305-94-6

SMILES

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

InChI Identifier

InChI=1S/C37H36N2O9S3/c1-3-38(25-27-7-5-9-35(23-27)50(43,44)45)32-17-11-29(12-18-32)37(31-15-21-34(22-16-31)49(40,41)42)30-13-19-33(20-14-30)39(4-2)26-28-8-6-10-36(24-28)51(46,47)48/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)

InChI Key

FVGANPIKNNCIKX-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
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Benzylamine
Aralkylamine
Secondary ketimine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Azomethine
Organosulfonic acid
Tertiary amine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033391)
Cytoplasm (HMDB: HMDB0033391)

Source

Exogenous

Exogenous (HMDB: HMDB0033391)

Food

Food (HMDB: HMDB0033391)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033391)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00018 g/L	ALOGPS
logP	0.58	ALOGPS
logP	2.68	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	3.52	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	172.19 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	221.04 m³·mol⁻¹	ChemAxon
Polarizability	78.09 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

HMDB0033391

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011424

KNApSAcK ID

Not Available

Chemspider ID

398961

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

452941

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 Green 5 (CFc000014486)

MOL for CFc000014486 (C.I. Acid Green 5)

3D MOL for CFc000014486 (C.I. Acid Green 5)

3D SDF for CFc000014486 (C.I. Acid Green 5)

3D-SDF for CFc000014486 (C.I. Acid Green 5)

PDB for CFc000014486 (C.I. Acid Green 5)

3D PDB for CFc000014486 (C.I. Acid Green 5)

SMILES for CFc000014486 (C.I. Acid Green 5)

INCHI for CFc000014486 (C.I. Acid Green 5)

Structure for CFc000014486 (C.I. Acid Green 5)

3D Structure for CFc000014486 (C.I. Acid Green 5)