ChemFOnt: Showing chemical card for Diphemanil Methylsulfate (CFc000009201)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:56:16 UTC

Chemfont ID

CFc000009201

Molecule Identification

Common Name

Diphemanil Methylsulfate

Definition

Diphemanil Methylsulfate is only found in individuals that have used or taken this drug. It is a quaternary ammonium anticholinergic. It binds muscarinic acetycholine receptors and thereby decreases secretory excretion of stomach acids as well as saliva and sweat.Diphemanil Methylsulfate exerts its action by primarily binding the muscarinic M3 receptor. M3 receptors are located in the smooth muscles of the blood vessels, as well as in the lungs. This means they cause vasodilation and bronchoconstriction. They are also in the smooth muscles of the gastrointestinal tract (GIT), which help in increasing intestinal motility and dilating sphincters. The M3 receptors are also located in many glands which help to stimulate secretion in salivary glands and other glands of the body.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(Diphenylmethylene)-1,1-dimethylpiperidinium methyl sulfate	ChEBI
Diphemanil methosulfate	ChEBI
Diphemanil metilsulfate	ChEBI
Diphemanili metilsulfas	ChEBI
Metilsulfate de diphemanil	ChEBI
Metilsulfato de difemanilo	ChEBI
N,N-Dimethyl-4-piperidylidene-1,1-diphenylmethane methylsulfate	ChEBI
p-(alpha-Phenylbenzylidene)-1,1-dimethylpiperidinium methyl sulfate	ChEBI
Prantal	Kegg
4-(Diphenylmethylene)-1,1-dimethylpiperidinium methyl sulfuric acid	Generator
4-(Diphenylmethylene)-1,1-dimethylpiperidinium methyl sulphate	Generator
4-(Diphenylmethylene)-1,1-dimethylpiperidinium methyl sulphuric acid	Generator
Diphemanil methosulfuric acid	Generator
Diphemanil methosulphate	Generator
Diphemanil methosulphuric acid	Generator
Diphemanil metilsulfuric acid	Generator
Diphemanil metilsulphate	Generator
Diphemanil metilsulphuric acid	Generator
Diphemanili metilsulphas	Generator
Metilsulfuric acid de diphemanil	Generator
Metilsulphate de diphemanil	Generator
Metilsulphuric acid de diphemanil	Generator
Metilsulphato de difemanilo	Generator
N,N-Dimethyl-4-piperidylidene-1,1-diphenylmethane methylsulfuric acid	Generator
N,N-Dimethyl-4-piperidylidene-1,1-diphenylmethane methylsulphate	Generator
N,N-Dimethyl-4-piperidylidene-1,1-diphenylmethane methylsulphuric acid	Generator
p-(a-Phenylbenzylidene)-1,1-dimethylpiperidinium methyl sulfate	Generator
p-(a-Phenylbenzylidene)-1,1-dimethylpiperidinium methyl sulfuric acid	Generator
p-(a-Phenylbenzylidene)-1,1-dimethylpiperidinium methyl sulphate	Generator
p-(a-Phenylbenzylidene)-1,1-dimethylpiperidinium methyl sulphuric acid	Generator
p-(alpha-Phenylbenzylidene)-1,1-dimethylpiperidinium methyl sulfuric acid	Generator
p-(alpha-Phenylbenzylidene)-1,1-dimethylpiperidinium methyl sulphate	Generator
p-(alpha-Phenylbenzylidene)-1,1-dimethylpiperidinium methyl sulphuric acid	Generator
p-(Α-phenylbenzylidene)-1,1-dimethylpiperidinium methyl sulfate	Generator
p-(Α-phenylbenzylidene)-1,1-dimethylpiperidinium methyl sulfuric acid	Generator
p-(Α-phenylbenzylidene)-1,1-dimethylpiperidinium methyl sulphate	Generator
p-(Α-phenylbenzylidene)-1,1-dimethylpiperidinium methyl sulphuric acid	Generator
Diphemanil methylsulfuric acid	Generator
Diphemanil methylsulphate	Generator
Diphemanil methylsulphuric acid	Generator

Chemical Formula

C₂₁H₂₇NO₄S

Average Molecular Weight

389.508

Monoisotopic Molecular Weight

389.166079047

IUPAC Name

4-(diphenylmethylidene)-1,1-dimethylpiperidin-1-ium methyl sulfate

Traditional Name

4-(diphenylmethylidene)-1,1-dimethylpiperidin-1-ium methyl sulfate(1-)

CAS Registry Number

62-97-5

SMILES

COS([O-])(=O)=O.C[N+]1(C)CCC(CC1)=C(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

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

InChI Key

BREMLQBSKCSNNH-UHFFFAOYSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Piperidine
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Quaternary ammonium salt
Tetraalkylammonium salt
Azacycle
Organoheterocyclic compound
Amine
Organic salt
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Not Available

External Descriptors

piperidines (CHEBI:59782 )
quaternary ammonium salt (CHEBI:59782 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0014867)

Source

Exogenous

Exogenous (HMDB: HMDB0014867)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0002 g/L	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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0014867

DrugBank ID

DB00729

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Diphemanil

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

59782

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Diphemanil Methylsulfate (CFc000009201)

MOL for CFc000009201 (Diphemanil Methylsulfate)

3D MOL for CFc000009201 (Diphemanil Methylsulfate)

3D SDF for CFc000009201 (Diphemanil Methylsulfate)

3D-SDF for CFc000009201 (Diphemanil Methylsulfate)

PDB for CFc000009201 (Diphemanil Methylsulfate)

3D PDB for CFc000009201 (Diphemanil Methylsulfate)

SMILES for CFc000009201 (Diphemanil Methylsulfate)

INCHI for CFc000009201 (Diphemanil Methylsulfate)

Structure for CFc000009201 (Diphemanil Methylsulfate)

3D Structure for CFc000009201 (Diphemanil Methylsulfate)