4-(hydroxymethyl)-N,N,N-trimethylanilinium bromide

• ChemBase ID: 179195
• Molecular Formular: C10H16BrNO
• Molecular Mass: 246.14414
• Monoisotopic Mass: 245.04152614
• SMILES: c1c(ccc(c1)[N+](C)(C)C)CO.[Br-]
• Canonical SMILES: OCc1ccc(cc1)[N+](C)(C)C.[Br-]
• InChI: InChI=1S/C10H16NO.BrH/c1-11(2,3)10-6-4-9(8-12)5-7-10;/h4-7,12H,8H2,1-3H3;1H/q+1;/p-1
• InChIKey: URHHJJKDJHJRAO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-N,N,N-trimethylanilinium bromide
• IUPAC Traditional name: 4-(hydroxymethyl)-N,N,N-trimethylanilinium bromide
• Synonyms: [4-(Trimethylammonium)benzyl] Alcohol Bromide

Database IDs

• PubChem SID: 164235105
• PubChem CID: 71752812

CALCULATED PROPERTIES

• Acid pKa: 14.877431
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.7343998
• LogD (pH = 7.4): -2.7343996
• Log P: -2.7343998
• Molar Refractivity: 62.4952 cm^3
• Polarizability: 19.749819 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethanol; Methanol; Water
• Apperance: White Solid
• Melting Point: 231-233°C