3-(diphenylmethylidene)-1-(2H5)ethyl-1-ethyl-2-methylpyrrolidin-1-ium bromide

• ChemBase ID: 176918
• Molecular Formular: C22H28BrN
• Molecular Mass: 386.36842
• Monoisotopic Mass: 385.1405119
• SMILES: C1/C(=C(/c2ccccc2)\c2ccccc2)/C([N+](C1)(CC)CC)C.[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-(^2H₅)ethyl-1-ethyl-2-methylpyrrolidin-1-ium bromide
• IUPAC Traditional name: 3-(diphenylmethylidene)-1-(^2H₅)ethyl-1-ethyl-2-methylpyrrolidin-1-ium bromide
• Synonyms: 3-(Diphenylmethylene)-1,1-diethyl-2-methylpyrrolidinium Bromide; 3-(Diphenylmethylene)-1-ethyl-2-methylpyrrolidine Ethyl Bromide; Padrin; Pyrodifenium Bromide; Riabal; Prifinium Bromide-d5

Database IDs

• PubChem SID: 164232828
• PubChem CID: 71751766

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 - P717502

Labelled Prifinium Bromide, 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)