ContaminantDB: 1-Propanaminium, N-(carboxymethyl)-N,N-dimethyl-3-[[(9Z)-1-oxo-9-octadecenyl]amino]-, inner salt

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:34:29 UTC

Update Date

2016-11-09 01:14:20 UTC

Accession Number

CHEM011197

Identification

Common Name

1-Propanaminium, N-(carboxymethyl)-N,N-dimethyl-3-[[(9Z)-1-oxo-9-octadecenyl]amino]-, inner salt

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-({3-[(1-hydroxyoctadec-9-en-1-ylidene)amino]propyl}dimethylazaniumyl)acetic acid	Generator

Chemical Formula

C₂₅H₄₈N₂O₃

Average Molecular Mass

424.670 g/mol

Monoisotopic Mass

424.366 g/mol

CAS Registry Number

25054-76-6

IUPAC Name

2-({3-[(1-hydroxyoctadec-9-en-1-ylidene)amino]propyl}dimethylazaniumyl)acetate

Traditional Name

({3-[(1-hydroxyoctadec-9-en-1-ylidene)amino]propyl}dimethylammonio)acetate

SMILES

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

InChI Identifier

InChI=1S/C25H48N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24(28)26-21-19-22-27(2,3)23-25(29)30/h11-12H,4-10,13-23H2,1-3H3,(H-,26,28,29,30)

InChI Key

ZKWJQNCOTNUNMF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Quaternary ammonium salt
Tetraalkylammonium salt
Carboxylic acid salt
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Organic oxygen compound
Organic zwitterion
Organic nitrogen compound
Organic salt
Hydrocarbon derivative
Organic oxide
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	9.5e-06 g/L	ALOGPS
logP	3.01	ALOGPS
logP	1.2	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	2.14	ChemAxon
pKa (Strongest Basic)	6.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.72 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	150.36 m³·mol⁻¹	ChemAxon
Polarizability	54.56 Å³	ChemAxon
Number of Rings	0	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, Negative	splash10-00di-0010900000-1913a3ff3805d367f354	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0090700000-2592156e862284726874	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9050000000-7c326a0ea08c5a447148	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0910300000-96d6d941b0fcd9b6fd22	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-2910000000-e2bd8cf26c0e3a6ca939	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-6920000000-f64102889028898d91c7	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

90698

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-Propanaminium, N-(carboxymethyl)-N,N-dimethyl-3-[[(9Z)-1-oxo-9-octadecenyl]amino]-, inner salt (CHEM011197)

Structure for CHEM011197: 1-Propanaminium, N-(carboxymethyl)-N,N-dimethyl-3-[[(9Z)-1-oxo-9-octadecenyl]amino]-, inner salt