ContaminantDB: [R-(Z)]-3-[(12-hydroxy-1-oxo-9-octadecenyl)amino]propyltrimethylammonium methyl sulphate

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:59:07 UTC

Update Date

2016-11-09 01:22:56 UTC

Accession Number

CHEM043501

Identification

Common Name

[R-(Z)]-3-[(12-hydroxy-1-oxo-9-octadecenyl)amino]propyltrimethylammonium methyl sulphate

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methoxysulfonate 12-hydroxy-N-[3-(trimethylazaniumyl)propyl]octadec-9-enecarboximidate	Generator
Methoxysulfonic acid 12-hydroxy-N-[3-(trimethylazaniumyl)propyl]octadec-9-enecarboximidic acid	Generator
Methoxysulphonate 12-hydroxy-N-[3-(trimethylazaniumyl)propyl]octadec-9-enecarboximidate	Generator
Methoxysulphonic acid 12-hydroxy-N-[3-(trimethylazaniumyl)propyl]octadec-9-enecarboximidic acid	Generator

Chemical Formula

C₂₅H₅₂N₂O₆S

Average Molecular Mass

508.760 g/mol

Monoisotopic Mass

508.355 g/mol

CAS Registry Number

85508-38-9

IUPAC Name

methoxysulfonic acid 12-hydroxy-N-[3-(trimethylazaniumyl)propyl]octadec-9-enecarboximidate

Traditional Name

methyl sulfate 12-hydroxy-N-[3-(trimethylammonio)propyl]octadec-9-enecarboximidate

SMILES

COS(O)(=O)=O.CCCCCCC(O)CC=CCCCCCCCC([O-])=NCCC[N+](C)(C)C

InChI Identifier

InChI=1S/C24H48N2O2.CH4O4S/c1-5-6-7-14-18-23(27)19-15-12-10-8-9-11-13-16-20-24(28)25-21-17-22-26(2,3)4;1-5-6(2,3)4/h12,15,23,27H,5-11,13-14,16-22H2,1-4H3;1H3,(H,2,3,4)

InChI Key

OJOKXBOONCXWCY-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
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Quaternary ammonium salt
Tetraalkylammonium salt
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Organic oxide
Amine
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic salt
Organic zwitterion
Aliphatic acyclic compound

Molecular Framework

Not Available

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	1.2e-05 g/L	ALOGPS
logP	2.53	ALOGPS
logP	1.59	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	4.7	ChemAxon
pKa (Strongest Basic)	6.77	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.65 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	145.66 m³·mol⁻¹	ChemAxon
Polarizability	52.62 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

Not Available

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

76419263

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

[R-(Z)]-3-[(12-hydroxy-1-oxo-9-octadecenyl)amino]propyltrimethylammonium methyl sulphate (CHEM043501)

Structure for CHEM043501: [R-(Z)]-3-[(12-hydroxy-1-oxo-9-octadecenyl)amino]propyltrimethylammonium methyl sulphate