ChemFOnt: Showing chemical card for Acid blue 3 (CFc000220539)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:39:42 UTC

Chemfont ID

CFc000220539

Molecule Identification

Common Name

Acid blue 3

Definition

Acid blue 3 belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Acid blue 3 is considered to be a practically insoluble (in water) and relatively neutral molecule. Within the cell, Acid blue 3 is primarily located in the membrane (predicted from logP).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-{[4-(diethylamino)phenyl](2,4-disulphophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium	HMDB
4-{[4-(diethylamino)phenyl](2,4-disulphophenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium	HMDB

Chemical Formula

C₂₇H₃₃N₂O₆S₂

Average Molecular Weight

545.691

Monoisotopic Molecular Weight

545.178003178

IUPAC Name

4-{[4-(diethylamino)phenyl](2,4-disulfophenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium

Traditional Name

4-{[4-(diethylamino)phenyl](2,4-disulfophenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C27H32N2O6S2/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)/p+1

InChI Key

IKHKJYWPWWBSFZ-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00093 g/L	ALOGPS
logP	-0.59	ALOGPS
logP	2.05	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	5.33	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	114.99 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	171.81 m³·mol⁻¹	ChemAxon
Polarizability	59.14 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0240276

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8194

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8508

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Acid blue 3 (CFc000220539)

MOL for CFc000220539 (Acid blue 3)

3D MOL for CFc000220539 (Acid blue 3)

3D SDF for CFc000220539 (Acid blue 3)

3D-SDF for CFc000220539 (Acid blue 3)

PDB for CFc000220539 (Acid blue 3)

3D PDB for CFc000220539 (Acid blue 3)

SMILES for CFc000220539 (Acid blue 3)

INCHI for CFc000220539 (Acid blue 3)

Structure for CFc000220539 (Acid blue 3)

3D Structure for CFc000220539 (Acid blue 3)