Diphemanil methylsulfateProduct ingredient for Diphemanil
- Name
- Diphemanil methylsulfate
- Drug Entry
- Diphemanil
- Accession Number
- DBSALT002847 (APRD00928, DB00729)
- Structure
- 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
Property Value Source Water Solubility 0.000204 mg/mL ALOGPS logP 1.12 ALOGPS logP -0.15 Chemaxon logS -6.3 ALOGPS Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 0 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 111.69 m3·mol-1 Chemaxon Polarizability 33.56 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon