(4,4-diphenylbutan-2-yl)(ethyl)dimethylazanium bromide

• ChemBase ID: 167979
• Molecular Formular: C20H28BrN
• Molecular Mass: 362.34702
• Monoisotopic Mass: 361.1405119
• SMILES: c1(C(CC([N+](CC)(C)C)C)c2ccccc2)ccccc1.[Br-]
• Canonical SMILES: CC[N+](C(CC(c1ccccc1)c1ccccc1)C)(C)C.[Br-]
• InChI: InChI=1S/C20H28N.BrH/c1-5-21(3,4)17(2)16-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17,20H,5,16H2,1-4H3;1H/q+1;/p-1
• InChIKey: UVKFSMBPRQBNCH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,4-diphenylbutan-2-yl)(ethyl)dimethylazanium bromide
• IUPAC Traditional name: (4,4-diphenylbutan-2-yl)(ethyl)dimethylazanium bromide
• Synonyms: N-Ethyl-N,N,α-trimethyl-γ-phenylbenzenepropanaminium Bromide; Ethyldimethyl(1-methyl-3,3-diphenylpropyl)ammonium Bromide; Cetiprin; Dimethylethyl(β-benzhydrylisopropyl)ammonium Βromide; Emepron Βromide; Emeprone; Emeprone Bromide; Hexanium; Restenacht; Ripirin; Uro-Ripirin; Emepronium Bromide

Database IDs

• CAS Number: 3614-30-0
• PubChem SID: 162262111
• PubChem CID: 71820

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.67974186
• LogD (pH = 7.4): 0.67974186
• Log P: 0.67974186
• Molar Refractivity: 103.6813 cm^3
• Polarizability: 36.162033 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E521500

Antispasmodic. Used in treatment of urinary incontinence. Anticholinergic overactive bladder.

REFERENCES

• Hennessey, A., et al.: J. Neurol., 246, 1027 (1999)
• Brown, J., et al.: Obstet. Gynecol., 94, 66 (1999)
• Milsom, I., et al.: Br. J. Urol. Int., 87, 760 (1999)