ContaminantDB: N-(2-ethylhexyl)-1-[[2-methyl-4-[(2-methylphenyl)azo]phenyl]azo]naphthalen-1-amine

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:23:39 UTC

Update Date

2016-11-09 01:23:21 UTC

Accession Number

CHEM045525

Identification

Common Name

N-(2-ethylhexyl)-1-[[2-methyl-4-[(2-methylphenyl)azo]phenyl]azo]naphthalen-1-amine

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

C₃₂H₃₉N₅

Average Molecular Mass

493.699 g/mol

Monoisotopic Mass

493.321 g/mol

CAS Registry Number

56358-09-9

IUPAC Name

N-(2-ethylhexyl)-1-(2-{2-methyl-4-[2-(2-methylphenyl)diazen-1-yl]phenyl}diazen-1-yl)-1,4-dihydronaphthalen-1-amine

Traditional Name

N-(2-ethylhexyl)-1-(2-{2-methyl-4-[2-(2-methylphenyl)diazen-1-yl]phenyl}diazen-1-yl)-4H-naphthalen-1-amine

SMILES

CCCCC(CC)CNC1(C=CCC2=CC=CC=C12)N=NC1=CC=C(C=C1C)N=NC1=CC=CC=C1C

InChI Identifier

InChI=1S/C32H39N5/c1-5-7-14-26(6-2)23-33-32(21-12-16-27-15-9-10-17-29(27)32)37-36-31-20-19-28(22-25(31)4)34-35-30-18-11-8-13-24(30)3/h8-13,15,17-22,26,33H,5-7,14,16,23H2,1-4H3

InChI Key

ZLVBRIMUCPVJIT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azobenzenes

Sub Class

Not Available

Direct Parent

Azobenzenes

Alternative Parents

Substituents

Azobenzene
Naphthalene
Toluene
Monocyclic benzene moiety
Benzenoid
Carboxylic acid amidrazone
Azo compound
Secondary aliphatic amine
Organic 1,3-dipolar compound
Secondary amine
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organonitrogen compound
Organopnictogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	0.00015 g/L	ALOGPS
logP	7.96	ALOGPS
logP	11.39	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Basic)	3.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	61.47 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	160.79 m³·mol⁻¹	ChemAxon
Polarizability	59.81 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0596-2592400000-efd6a30f8bd6b9f05ae0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02tc-5941100000-5fcf7f2f5bf9c1691ce6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9620000000-10ec3f90b8509fe35943	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-066r-0793200000-8cb34378a3bd9c60686b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-1494100000-21ed88c15830aa6e63a9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ldi-1920000000-8f24b18f43ac766f96ed	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

6453331

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-(2-ethylhexyl)-1-[[2-methyl-4-[(2-methylphenyl)azo]phenyl]azo]naphthalen-1-amine (CHEM045525)

Structure for CHEM045525: N-(2-ethylhexyl)-1-[[2-methyl-4-[(2-methylphenyl)azo]phenyl]azo]naphthalen-1-amine