Diphemanil methylsulfateProduct ingredient for Diphemanil

Name
Diphemanil methylsulfate
Drug Entry
Diphemanil
Accession Number
DBSALT002847  (APRD00928, DB00729)
Structure
Thumb
Synonyms
4-(diphenylmethylene)-1,1-dimethylpiperidinium methyl sulfate / Diphemanil methosulfate / Diphemanil methylsulfate / Diphemanil metilsulfate / Diphemanili metilsulfas / Métilsulfate de diphémanil / Metilsulfato de difemanilo / N,N-dimethyl-4-piperidylidene-1,1-diphenylmethane methylsulfate / p-(α-phenylbenzylidene)-1,1-dimethylpiperidinium methyl sulfate
UNII
W2ZG23MGYI
CAS Number
62-97-5
Weight
Average: 389.508
Monoisotopic: 389.166079047
Chemical Formula
C21H27NO4S
InChI Key
BREMLQBSKCSNNH-UHFFFAOYSA-M
InChI
InChI=1S/C20H24N.CH4O4S/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-5-6(2,3)4/h3-12H,13-16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
IUPAC Name
4-(diphenylmethylidene)-1,1-dimethylpiperidin-1-ium methyl sulfate
SMILES
COS([O-])(=O)=O.C[N+]1(C)CCC(CC1)=C(C1=CC=CC=C1)C1=CC=CC=C1
External Links
Human Metabolome Database
HMDB0014867
KEGG Drug
D06878
PubChem Compound
6126
PubChem Substance
46506069
ChemSpider
5896
ChEBI
59782
ChEMBL
CHEMBL1200880
Therapeutic Targets Database
DAP001130
PharmGKB
PA164748388
Wikipedia
Diphemanil_Methylsulfate
Predicted Properties
PropertyValueSource
Water Solubility0.000204 mg/mLALOGPS
logP1.12ALOGPS
logP-0.15ChemAxon
logS-6.3ALOGPS
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity111.69 m3·mol-1ChemAxon
Polarizability33.56 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon