[(4-acetylphenyl)methyl]trimethylazanium bromide

• ChemBase ID: 85318
• Molecular Formular: C12H18BrNO
• Molecular Mass: 272.18142
• Monoisotopic Mass: 271.0571762
• SMILES: [N+](Cc1ccc(cc1)C(=O)C)(C)(C)C.[Br-]
• Canonical SMILES: CC(=O)c1ccc(cc1)C[N+](C)(C)C.[Br-]
• InChI: InChI=1S/C12H18NO.BrH/c1-10(14)12-7-5-11(6-8-12)9-13(2,3)4;/h5-8H,9H2,1-4H3;1H/q+1;/p-1
• InChIKey: IHVODKCBPBBZSU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-acetylphenyl)methyl]trimethylazanium bromide
• IUPAC Traditional name: [(4-acetylphenyl)methyl]trimethylazanium bromide
• Synonyms: (4-acetylphenyl)-N,N,N-trimethylmethanaminium bromide

Database IDs

• MDL Number: MFCD01571015
• PubChem SID: 162072434
• PubChem CID: 44119058

CALCULATED PROPERTIES

• Acid pKa: 16.031462
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.6900465
• LogD (pH = 7.4): -2.6900465
• Log P: -2.6900465
• Molar Refractivity: 70.9171 cm^3
• Polarizability: 22.895206 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true