ContaminantDB: N-[2-((2-cyano-4,6-dinitrophenyl)azo)-5-(dipropylamino)phenyl]propanamide

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:34:03 UTC

Update Date

2016-11-09 01:23:13 UTC

Accession Number

CHEM044781

Identification

Common Name

N-[2-((2-cyano-4,6-dinitrophenyl)azo)-5-(dipropylamino)phenyl]propanamide

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₂₂H₂₅N₇O₅

Average Molecular Mass

467.486 g/mol

Monoisotopic Mass

467.192 g/mol

CAS Registry Number

106359-94-8

IUPAC Name

N-{2-[2-(2-cyano-4,6-dinitrophenyl)diazen-1-yl]-5-(dipropylamino)phenyl}propanimidic acid

Traditional Name

N-{2-[2-(2-cyano-4,6-dinitrophenyl)diazen-1-yl]-5-(dipropylamino)phenyl}propanimidic acid

SMILES

CCCN(CCC)C1=CC(N=C(O)CC)=C(C=C1)N=NC1=C(C=C(C=C1C#N)N(=O)=O)N(=O)=O

InChI Identifier

InChI=1S/C22H25N7O5/c1-4-9-27(10-5-2)16-7-8-18(19(12-16)24-21(30)6-3)25-26-22-15(14-23)11-17(28(31)32)13-20(22)29(33)34/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,24,30)

InChI Key

NWYOTHZBYSKPSO-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
Nitrobenzene
Anilide
Nitroaromatic compound
Benzonitrile
Tertiary aliphatic/aromatic amine
N-arylamide
Aniline or substituted anilines
Dialkylarylamine
Monocyclic benzene moiety
Benzenoid
Amino acid or derivatives
Azo compound
Carboxamide group
C-nitro compound
Secondary carboxylic acid amide
Tertiary amine
Organic nitro compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Carboxylic acid derivative
Carbonitrile
Nitrile
Organic oxoazanium
Hydrocarbon derivative
Carbonyl group
Organic zwitterion
Amine
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.01 g/L	ALOGPS
logP	5.36	ALOGPS
logP	6.33	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.71	ChemAxon
pKa (Strongest Basic)	3.65	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	175.98 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	133.97 m³·mol⁻¹	ChemAxon
Polarizability	48.13 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03xr-0002900000-759dc78f0d022644124f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01oy-2009300000-4dfed1d4d00001978bd5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000x-5903000000-9546b8f1346031518905	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kb-0000900000-71e606510aeaf5585e25	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0aos-3001900000-860f19c94a146e4f514b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066u-8229200000-eee9eac66875e141505c	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

5463773

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-((2-cyano-4,6-dinitrophenyl)azo)-5-(dipropylamino)phenyl]propanamide (CHEM044781)

Structure for CHEM044781: N-[2-((2-cyano-4,6-dinitrophenyl)azo)-5-(dipropylamino)phenyl]propanamide