Timepidium bromideProduct ingredient for Timepidium

Name
Timepidium bromide
Drug Entry
Timepidium
Accession Number
DBSALT002528
Structure
Synonyms
Timepidium bromide anhydrous
UNII
8R9E4766V4
CAS Number
35035-05-3
Weight
Average: 400.39
Monoisotopic: 399.03262
Chemical Formula
C17H22BrNOS2
InChI Key
QTSXMEPZSHLZFF-UHFFFAOYSA-M
InChI
InChI=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
IUPAC Name
3-[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
KEGG Compound
C12768
ChemSpider
140841
ChEBI
32226
ChEMBL
CHEMBL2107574
Wikipedia
Timepidium_bromide
Predicted Properties
PropertyValueSource
Water Solubility0.00963 mg/mLALOGPS
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 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity111.43 m3·mol-1Chemaxon
Polarizability35.7 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon