benzyl(1-hydroxy-1-phenylpropan-2-yl)dimethylazanium bromide

• ChemBase ID: 85190
• Molecular Formular: C18H24BrNO
• Molecular Mass: 350.29326
• Monoisotopic Mass: 349.10412639
• SMILES: [N+](C(C(c1ccccc1)O)C)(Cc1ccccc1)(C)C.[Br-]
• Canonical SMILES: OC(C([N+](Cc1ccccc1)(C)C)C)c1ccccc1.[Br-]
• InChI: InChI=1S/C18H24NO.BrH/c1-15(18(20)17-12-8-5-9-13-17)19(2,3)14-16-10-6-4-7-11-16;/h4-13,15,18,20H,14H2,1-3H3;1H/q+1;/p-1
• InChIKey: DSUGMMVBRSBBCH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(1-hydroxy-1-phenylpropan-2-yl)dimethylazanium bromide
• IUPAC Traditional name: benzyl(1-hydroxy-1-phenylpropan-2-yl)dimethylazanium bromide
• Synonyms: benzyl(2-hydroxy-1-methyl-2-phenylethyl)dimethylammonium bromide

Database IDs

• MDL Number: MFCD00061395
• PubChem SID: 162072306
• PubChem CID: 2795204

CALCULATED PROPERTIES

• Acid pKa: 12.605753
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7369802
• LogD (pH = 7.4): -0.7369295
• Log P: -0.73698086
• Molar Refractivity: 95.5082 cm^3
• Polarizability: 33.096134 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true