ContaminantDB: N-(7-hydroxy-8-methyl-5-phenylphenazin-3-ylidene)dimethylammonium

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:36:05 UTC

Update Date

2016-11-09 01:23:13 UTC

Accession Number

CHEM044821

Identification

Common Name

N-(7-hydroxy-8-methyl-5-phenylphenazin-3-ylidene)dimethylammonium

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀N₃O

Average Molecular Mass

330.410 g/mol

Monoisotopic Mass

330.160 g/mol

CAS Registry Number

Not Available

IUPAC Name

8-(dimethylamino)-3-methyl-2-oxo-10-phenyl-2,10-dihydrophenazin-5-ium

Traditional Name

8-(dimethylamino)-3-methyl-2-oxo-10-phenylphenazin-5-ium

SMILES

CN(C)C1=CC2=C(C=C1)[NH+]=C1C=C(C)C(=O)C=C1N2C1=CC=CC=C1

InChI Identifier

InChI=1S/C21H19N3O/c1-14-11-18-20(13-21(14)25)24(15-7-5-4-6-8-15)19-12-16(23(2)3)9-10-17(19)22-18/h4-13H,1-3H3/p+1

InChI Key

WTNYMGQRSGVOSN-UHFFFAOYSA-O

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenazines and derivatives. These are polycyclic aromatic compounds containing a phenazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a pyrazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Phenazines and derivatives

Alternative Parents

Substituents

Phenazine
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Benzenoid
Pyrazinium
Pyrazine
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous amide
Cyclic ketone
Tertiary amine
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

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	0.02 g/L	ALOGPS
logP	1.93	ALOGPS
logP	4.4	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.52 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	114.85 m³·mol⁻¹	ChemAxon
Polarizability	37.44 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0019000000-6a2b6a758a20c48d6b0b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001r-0069000000-997629e3572c1aac1f50	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-114j-9172000000-f9815a856a6d882158b6	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

58725504

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

N-(7-hydroxy-8-methyl-5-phenylphenazin-3-ylidene)dimethylammonium (CHEM044821)

Structure for CHEM044821: N-(7-hydroxy-8-methyl-5-phenylphenazin-3-ylidene)dimethylammonium