ContaminantDB: Octadecanamide, N,N'-(iminodi-2,1-ethanediyl)bis-

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:57:11 UTC

Update Date

2016-11-09 01:13:55 UTC

Accession Number

CHEM009040

Identification

Common Name

Octadecanamide, N,N'-(iminodi-2,1-ethanediyl)bis-

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₀H₈₁N₃O₂

Average Molecular Mass

636.107 g/mol

Monoisotopic Mass

635.633 g/mol

CAS Registry Number

10220-90-3

IUPAC Name

N-[2-({2-[(1-hydroxyoctadecylidene)amino]ethyl}amino)ethyl]octadecanimidic acid

Traditional Name

N-[2-({2-[(1-hydroxyoctadecylidene)amino]ethyl}amino)ethyl]octadecanimidic acid

SMILES

CCCCCCCCCCCCCCCCCC(O)=NCCNCCN=C(O)CCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C40H81N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)42-37-35-41-36-38-43-40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41H,3-38H2,1-2H3,(H,42,44)(H,43,45)

InChI Key

XFRHMVNVCKLHSW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

N-acyl-amine
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Secondary aliphatic amine
Secondary amine
Amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
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	1.5e-05 g/L	ALOGPS
logP	9.56	ALOGPS
logP	11.44	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	3.88	ChemAxon
pKa (Strongest Basic)	9.33	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.21 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	197.81 m³·mol⁻¹	ChemAxon
Polarizability	87.63 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, Negative	splash10-001i-0021009000-768fa5593fc85553c5e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00lr-0069007000-a86bb5390a655b71b7f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9352000000-0eb18efcee7278cefe64	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014r-1129004000-bf17caa51c182e0a0310	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uxr-5958000000-e97a7c3121c9b860a434	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f79-8792000000-3a46e87c13fcc1d9ee3c	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

82465

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

Octadecanamide, N,N'-(iminodi-2,1-ethanediyl)bis- (CHEM009040)

Structure for CHEM009040: Octadecanamide, N,N'-(iminodi-2,1-ethanediyl)bis-