3-(diphenylmethylidene)-1,1-diethyl-2-methylpyrrolidin-1-ium bromide

• ChemBase ID: 129104
• Molecular Formular: C22H28BrN
• Molecular Mass: 386.36842
• Monoisotopic Mass: 385.1405119
• SMILES: CC[N+]1(CC)CC/C(=C(/c2ccccc2)\c2ccccc2)/C1C.[Br-]
• Canonical SMILES: CC[N+]1(CC)CC/C(=C(/c2ccccc2)\c2ccccc2)/C1C.[Br-]
• InChI: InChI=1S/C22H28N.BrH/c1-4-23(5-2)17-16-21(18(23)3)22(19-12-8-6-9-13-19)20-14-10-7-11-15-20;/h6-15,18H,4-5,16-17H2,1-3H3;1H/q+1;/p-1
• InChIKey: UCGJZJXOPSNTGZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(diphenylmethylidene)-1,1-diethyl-2-methylpyrrolidin-1-ium bromide
• IUPAC Traditional name: 3-(diphenylmethylidene)-1,1-diethyl-2-methylpyrrolidin-1-ium bromide
• Synonyms: Prifinium bromide; 3-(Diphenylmethylene)-1,1-diethyl-2-methylpyrrolidinium Bromide; 3-(Diphenylmethylene)-1-ethyl-2-methylpyrrolidine Ethyl Bromide; Padrin; Pyrodifenium Bromide; Riabal

Database IDs

• CAS Number: 4630-95-9
• PubChem SID: 162223403
• PubChem CID: 20749
• ATC CODE: A03AB18
• CHEMBL: 1213353
• Chemspider ID: 19537
• Unique Ingredient Identifier: 3B7O9ZC520
• Wikipedia Title: Prifinium_bromide

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.6954395
• LogD (pH = 7.4): 0.6954395
• Log P: 0.6954395
• Molar Refractivity: 120.852 cm^3
• Polarizability: 39.031498 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P717500

Prifinium Bromide is a synthetic antispasmodic drug; parasympatholytic. Prifinium Bromide is used as a quartenary anticholinergic agent.

REFERENCES

• Kumada, S. et al.: Arzneim.-Forsch., 20, 237 (1970)
• Nakai, T. et al.: Arzneim.-Forsch., 20, 1112 (1970)
• Bettini, V. et al.: Farm. Ed. Prat., 33, 392 (1970)