ContaminantDB: Methanaminium, N-[4-[[4-(dimethylamino)phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, ethanedioate, ethanedioate (2:2:1)

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:33:25 UTC

Update Date

2016-11-09 01:14:20 UTC

Accession Number

CHEM011128

Identification

Common Name

Methanaminium, N-[4-[[4-(dimethylamino)phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, ethanedioate, ethanedioate (2:2:1)

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Malachite green oxalic acid	Generator
Malachite green, oxalate (4:1)	MeSH
Malachite green chloride	MeSH
Malachite green, hydrogen sulfate	MeSH
Basic green 4	MeSH
(4-(4-(Dimethylamino) alpha-phenylbenzylidene)-2,5- cyclohexadien-1-ylidene)dimethylammonium chloride	MeSH
Malachite green, oxalate (2:1)	MeSH
Malachite green, acetate salt	MeSH
Malachite green benzoate	MeSH
Malachite green	MeSH
Malachite green, oxalate (1:1)	MeSH

Chemical Formula

C₅₂H₅₄N₄O₁₂

Average Molecular Mass

927.020 g/mol

Monoisotopic Mass

926.374 g/mol

CAS Registry Number

2437-29-8

IUPAC Name

bis(4-{[4-(dimethylamino)phenyl](phenyl)methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium) bis(oxalic acid) oxalate

Traditional Name

bis(malachite green) bis(oxalic acid) oxalate

SMILES

OC(=O)C(O)=O.OC(=O)C(O)=O.[O-]C(=O)C([O-])=O.CN(C)C1=CC=C(C=C1)C(C1=CC=CC=C1)=C1C=CC(C=C1)=[N+](C)C.CN(C)C1=CC=C(C=C1)C(C1=CC=CC=C1)=C1C=CC(C=C1)=[N+](C)C

InChI Identifier

InChI=1S/2C23H25N2.3C2H2O4/c2*1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4;3*3-1(4)2(5)6/h2*5-17H,1-4H3;3*(H,3,4)(H,5,6)/q2*+1;;;/p-2

InChI Key

CNYGFPPAGUCRIC-UHFFFAOYSA-L

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
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Dicarboxylic acid or derivatives
Azomethine
Secondary ketimine
Tertiary amine
Carboxylic acid derivative
Carboxylic acid
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Amine
Organic salt
Organic oxide
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	8.4e-05 g/L	ALOGPS
logP	4.75	ALOGPS
logP	1.29	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Basic)	4.52	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	6.25 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	131.58 m³·mol⁻¹	ChemAxon
Polarizability	39.58 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000009-d9be1c41d16c6dd3f822	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000009-d9be1c41d16c6dd3f822	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0000000009-d9be1c41d16c6dd3f822	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000000009-be46474b358ad60e3bb7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0000000009-be46474b358ad60e3bb7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0000000009-be46474b358ad60e3bb7	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

2724411

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Methanaminium, N-[4-[[4-(dimethylamino)phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, ethanedioate, ethanedioate (2:2:1) (CHEM011128)

Structure for CHEM011128: Methanaminium, N-[4-[[4-(dimethylamino)phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, ethanedioate, ethanedioate (2:2:1)