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62-97-5 molecular structure
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4-(diphenylmethylidene)-1,1-dimethylpiperidin-1-ium methyl sulfate

ChemBase ID: 610
Molecular Formular: C21H27NO4S
Molecular Mass: 389.50838
Monoisotopic Mass: 389.16607935
SMILES and InChIs

SMILES:
S(=O)(=O)(OC)[O-].[N+]1(CCC(=C(c2ccccc2)c2ccccc2)CC1)(C)C
Canonical SMILES:
C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1.COS(=O)(=O)[O-]
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
InChIKey:
BREMLQBSKCSNNH-UHFFFAOYSA-M

Cite this record

CBID:610 http://www.chembase.cn/molecule-610.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(diphenylmethylidene)-1,1-dimethylpiperidin-1-ium methyl sulfate
IUPAC Traditional name
4-(diphenylmethylidene)-1,1-dimethylpiperidin-1-ium monomethyl sulfate
4-(diphenylmethylidene)-1,1-dimethylpiperidin-1-ium methyl sulfate(1-)
Brand Name
Prantal
Synonyms
Diphemanil Methylsulfate
Diphemanil metilsulfate
CAS Number
62-97-5
PubChem SID
160964073
46506069
PubChem CID
6126
CHEBI ID
59782
ATC CODE
A03AB15
CHEMBL
1200880
Chemspider ID
5896
DrugBank ID
DB00729
Unique Ingredient Identifier
W2ZG23MGYI
Wikipedia Title
Diphemanil_metilsulfate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Selleck Chemicals
S4034 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
H Acceptors H Donor
LogD (pH = 5.5) -0.1460902  LogD (pH = 7.4) -0.1460902 
Log P -0.1460902  Molar Refractivity 111.691 cm3
Polarizability 35.339024 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Log P 1.12  LOG S -6.28 
Solubility (Water) 2.04e-04 g/l 

PROPERTIES

PROPERTIES

Physical Property Pharmacology Properties Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.57 expand Show data source
Target
AChR expand Show data source
Salt Data
Methylsulfate expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Wikipedia Wikipedia
DrugBank - DB00729 external link
Item Information
Drug Groups approved
Description Diphemanil Methylsulfate is a quaternary ammonium anticholinergic. It binds muscarinic acetycholine receptors and thereby decreases secretory excretion of stomach acids as well as saliva and sweat.
Indication Used in the treatment of peptic ulcer, gastric hyperacidity, and hypermotility in gastritis and pylorospasm, and in the treatment of hyperhidrosis (excessive perspiration).
Pharmacology Diphemanil Methylsulfate is a quaternary ammonium anticholinergic. It binds muscarinic acetycholine receptors and thereby decreases secretory excretion of stomach acids as well as saliva and sweat.
Affected Organisms
Humans and other mammals
Absorption Poorly absorbed from the gastrointestinal tract with an absolute bioavailability of 15 to 25%.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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