ContaminantDB: Fenpiverinium bromide

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:46:01 UTC

Update Date

2016-11-09 01:15:55 UTC

Accession Number

CHEM019029

Identification

Common Name

Fenpiverinium bromide

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Resantin	MeSH
Fenpiverinium	MeSH
Fenpipramide methobromide	MeSH
1-(3-Carbamoyl-3,3-diphenylpropyl)-1-methylpiperidinium bromide	MeSH

Chemical Formula

C₂₂H₂₉BrN₂O

Average Molecular Mass

417.391 g/mol

Monoisotopic Mass

416.146 g/mol

CAS Registry Number

125-60-0

IUPAC Name

1-(3-carboximidato-3,3-diphenylpropyl)-1-methylpiperidin-1-ium hydrobromide

Traditional Name

1-(3-carboximidato-3,3-diphenylpropyl)-1-methylpiperidin-1-ium hydrobromide

SMILES

Br.C[N+]1(CCC(C([O-])=N)(C2=CC=CC=C2)C2=CC=CC=C2)CCCCC1

InChI Identifier

InChI=1S/C22H28N2O.BrH/c1-24(16-9-4-10-17-24)18-15-22(21(23)25,19-11-5-2-6-12-19)20-13-7-3-8-14-20;/h2-3,5-8,11-14H,4,9-10,15-18H2,1H3,(H-,23,25);1H

InChI Key

PMAHPMMCPXYARU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Phenylacetamide
Aralkylamine
Fatty amide
Piperidine
Fatty acyl
Tetraalkylammonium salt
Quaternary ammonium salt
Carboxamide group
Primary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organic bromide salt
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Organic zwitterion
Organic salt
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	1.7e-05 g/L	ALOGPS
logP	0.77	ALOGPS
logP	-2.4	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	13.02	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.91 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	146.65 m³·mol⁻¹	ChemAxon
Polarizability	38.68 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

71489

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

Fenpiverinium bromide (CHEM019029)

Structure for CHEM019029: Fenpiverinium bromide