ContaminantDB: sodium isostearoamphopropionate

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

Record Information

Version

1.0

Creation Date

2016-06-03 09:46:13 UTC

Update Date

2016-11-09 01:22:41 UTC

Accession Number

CHEM042524

Identification

Common Name

sodium isostearoamphopropionate

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₅H₄₈N₂O₃

Average Molecular Mass

424.670 g/mol

Monoisotopic Mass

424.366 g/mol

CAS Registry Number

68630-96-6

IUPAC Name

3-(2-carboxyethyl)-1-(2-hydroxyethyl)-2-(15-methylhexadecyl)-4,5-dihydro-1H-imidazol-3-ium

Traditional Name

1-(2-carboxyethyl)-3-(2-hydroxyethyl)-2-(15-methylhexadecyl)-4,5-dihydroimidazol-1-ium

SMILES

CC(C)CCCCCCCCCCCCCCC1=[N+](CCC([O-])=O)CCN1CCO

InChI Identifier

InChI=1S/C25H48N2O3/c1-23(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-26(18-17-25(29)30)19-20-27(24)21-22-28/h23,28H,3-22H2,1-2H3

InChI Key

YKMVRPDTLUUGNB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as imidazolines. These are organic compounds containing an imidazoline ring, which is an unsaturated ring (derived from imidazole) with two nitrogen atoms at positions 1 and 3 respectively, and containing only one CN double bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolines

Sub Class

Imidazolines

Direct Parent

Imidazolines

Alternative Parents

Substituents

2-imidazoline
Carboxylic acid salt
Alkanolamine
Amidine
Carboxylic acid amidine
Carboxylic acid derivative
Azacycle
Carboxylic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Monocarboxylic acid or derivatives
Alcohol
Organooxygen compound
Organonitrogen compound
Primary alcohol
Organic zwitterion
Organic salt
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	0.00011 g/L	ALOGPS
logP	2.65	ALOGPS
logP	2.35	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	4.61	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.61 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	147.26 m³·mol⁻¹	ChemAxon
Polarizability	54.59 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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	splash10-056r-0003900000-1c42853174fbcb598437	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pi0-5209300000-e2a6280bc62c9a9259f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-6359000000-a84eceda77d03f946c52	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00b9-0009500000-bffcaca639998162e568	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-0009000000-e28b1e6fd31bb3f1391e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-1039000000-c3e9972c74f1df6c0fb8	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

73556512

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

sodium isostearoamphopropionate (CHEM042524)

Structure for CHEM042524: sodium isostearoamphopropionate