ChemFOnt: Showing chemical card for C.I. Acid Green 50 (CFc000014485)

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

CFc000014485

Molecule Identification

Common Name

C.I. Acid Green 50

Definition

C.I. Acid Green 50 is a food colourant. Prohibited in Japan, Canada, USA, Norway, Sweden and Finland.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Acid brilliant green	HMDB
C.I. 44090	HMDB
C.I. FOOD green 4	HMDB
e142	HMDB
FOOD Green S	HMDB
Green S	HMDB
Lissamine green b	HMDB
N-[4-[[4-(dimethylamino)Phenyl](2-hydroxy-3,6-disulfO-1-naphthalenyl)methylene]-2,5-cyclohexadien-1-ylidene]-1-methylmethanaminium hydroxide inner salt	HMDB
(5-{[4-(dimethylamino)phenyl][4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-6-oxo-7-sulfO-2,6-dihydronaphthalen-2-ylidene)(hydroxy)-λ⁶-sulfanoylolic acid	Generator
(5-{[4-(dimethylamino)phenyl][4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-6-oxo-7-sulphO-2,6-dihydronaphthalen-2-ylidene)(hydroxy)-λ⁶-sulphanoylolate	Generator
(5-{[4-(dimethylamino)phenyl][4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-6-oxo-7-sulphO-2,6-dihydronaphthalen-2-ylidene)(hydroxy)-λ⁶-sulphanoylolic acid	Generator

Chemical Formula

C₂₇H₂₆N₂O₇S₂

Average Molecular Weight

554.635

Monoisotopic Molecular Weight

554.118142576

IUPAC Name

4-{[4-(dimethylamino)phenyl][4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-3-hydroxy-7-sulfonaphthalene-2-sulfonate

Traditional Name

4-{[4-(dimethylamino)phenyl][4-(dimethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}-3-hydroxy-7-sulfonaphthalene-2-sulfonate

CAS Registry Number

25317-10-6

SMILES

CN(C)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](C)C)C1=C(O)C(=CC2=C1C=CC(=C2)S(O)(=O)=O)S([O-])(=O)=O

InChI Identifier

InChI=1S/C27H26N2O7S2/c1-28(2)20-9-5-17(6-10-20)25(18-7-11-21(12-8-18)29(3)4)26-23-14-13-22(37(31,32)33)15-19(23)16-24(27(26)30)38(34,35)36/h5-16H,1-4H3,(H2,31,32,33,34,35,36)

InChI Key

QEFJYMFUMVHTBR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfonated stilbenes. These are stilbenes that carry a sulfone group at one or more positions of either benzene rings.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Sulfonated stilbenes

Direct Parent

Sulfonated stilbenes

Alternative Parents

Substituents

Sulfonated stilbene
Naphthalene sulfonate
2-naphthalene sulfonic acid or derivatives
Naphthalene sulfonic acid or derivatives
2-naphthalene sulfonate
2-naphthol
Naphthalene
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Benzenoid
Monocyclic benzene moiety
Secondary ketimine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Azomethine
Sulfonyl
Organosulfonic acid
Tertiary amine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organic zwitterion
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033390)
Cytoplasm (HMDB: HMDB0033390)

Source

Exogenous

Exogenous (HMDB: HMDB0033390)

Food

Food (HMDB: HMDB0033390)

Endogenous

Plant

Plant (HMDB: HMDB0033390)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033390)

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Dye (HMDB: HMDB0033390)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0016 g/L	ALOGPS
logP	-0.94	ALOGPS
logP	1.96	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	4.46	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	138.05 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	170.13 m³·mol⁻¹	ChemAxon
Polarizability	57.1 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0033390

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011423

KNApSAcK ID

Not Available

Chemspider ID

82526

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91394

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 50 (CFc000014485)

MOL for CFc000014485 (C.I. Acid Green 50)

3D MOL for CFc000014485 (C.I. Acid Green 50)

3D SDF for CFc000014485 (C.I. Acid Green 50)

3D-SDF for CFc000014485 (C.I. Acid Green 50)

PDB for CFc000014485 (C.I. Acid Green 50)

3D PDB for CFc000014485 (C.I. Acid Green 50)

SMILES for CFc000014485 (C.I. Acid Green 50)

INCHI for CFc000014485 (C.I. Acid Green 50)

Structure for CFc000014485 (C.I. Acid Green 50)

3D Structure for CFc000014485 (C.I. Acid Green 50)