ContaminantDB: 1-Decanamine, N-decyl-N-methyl-, N-oxide

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:55:48 UTC

Update Date

2016-11-09 01:13:54 UTC

Accession Number

CHEM008965

Identification

Common Name

1-Decanamine, N-decyl-N-methyl-, N-oxide

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₁H₄₅NO

Average Molecular Mass

327.597 g/mol

Monoisotopic Mass

327.350 g/mol

CAS Registry Number

100545-50-4

IUPAC Name

N-decyl-N-methyldecanamine oxide

Traditional Name

N-decyl-N-methyldecanamine oxide

SMILES

CCCCCCCCCCN(C)(=O)CCCCCCCCCC

InChI Identifier

InChI=1S/C21H45NO/c1-4-6-8-10-12-14-16-18-20-22(3,23)21-19-17-15-13-11-9-7-5-2/h4-21H2,1-3H3

InChI Key

GATZCJINVHTSTO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as long-chain alkyl amine oxides. These are aminoxides that carry an alkyl chain ranging from C10 to C24.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Aminoxides

Direct Parent

Long-chain alkyl amine oxides

Alternative Parents

Substituents

Long-chain alkyl amine oxide
Trialkyl amine oxide
Trisubstituted n-oxide
N-oxide
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	1.7e-05 g/L	ALOGPS
logP	5.29	ALOGPS
logP	7.05	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Basic)	3.68	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.88 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	104.99 m³·mol⁻¹	ChemAxon
Polarizability	45.82 Å³	ChemAxon
Number of Rings	0	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	splash10-004i-0009000000-8189cfffeb44f074cb39	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002f-4926000000-f12a30cdf32980d8f9c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9600000000-2f3c33f46890d48f51ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-bd6999585653256a5a42	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004r-0609000000-708dab41476feb2ce084	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00bi-2901000000-ac914bbccfe3cf76f323	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

Not Available

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

1-Decanamine, N-decyl-N-methyl-, N-oxide (CHEM008965)

Structure for CHEM008965: 1-Decanamine, N-decyl-N-methyl-, N-oxide