Timepidium bromide (CHEM016908)

Record Information
Version1.0
Creation Date2016-05-22 03:47:18 UTC
Update Date2026-04-06 12:40:38 UTC
Accession NumberCHEM016908
Identification
Common NameTimepidium bromide
ClassSmall Molecule
Description
Timepidium bromide (INN) is an anticholinergic. The quaternary nitrogen prevents it from crossing the blood brain barrier, so it is peripherally acting with no central side effects. The same compound sans the quaternary methyl group and the methoxy ether is called tipepidine.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Timepidium bromide anhydrousKegg
5-Methoxy-3-(1-methylpiperidylidene)di-(2-thienyl)methane methobromideMeSH
Chemical FormulaC17H22BrNOS2
Average Molecular Mass400.390 g/mol
Monoisotopic Mass399.033 g/mol
CAS Registry Number35035-05-3
IUPAC Name3-[bis(thiophen-2-yl)methylidene]-5-methoxy-1,1-dimethylpiperidin-1-ium bromide
Traditional Name3-[bis(thiophen-2-yl)methylidene]-5-methoxy-1,1-dimethylpiperidin-1-ium bromide
SMILES[Br-].COC1CC(C[N+](C)(C)C1)=C(C1=CC=CS1)C1=CC=CS1
InChI IdentifierInChI=1S/C17H22NOS2.BrH/c1-18(2)11-13(10-14(12-18)19-3)17(15-6-4-8-20-15)16-7-5-9-21-16;/h4-9,14H,10-12H2,1-3H3;1H/q+1;/p-1
InChI KeyQTSXMEPZSHLZFF-UHFFFAOYSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassNot Available
Direct ParentPiperidines
Alternative Parents
Substituents
  • Piperidine
  • Tetraalkylammonium salt
  • Quaternary ammonium salt
  • Heteroaromatic compound
  • Thiophene
  • Dialkyl ether
  • Ether
  • Azacycle
  • Amine
  • Organic salt
  • Organic bromide salt
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0096 g/LALOGPS
logP-0.22ALOGPS
logP-0.6ChemAxon
logS-4.6ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity111.43 m³·mol⁻¹ChemAxon
Polarizability35.56 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkTimepidium bromide
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID160243
Kegg Compound IDC12768
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References