{[4-(hydroxymethyl)phenyl]methyl}trimethylazanium chloride

• ChemBase ID: 179211
• Molecular Formular: C11H18ClNO
• Molecular Mass: 215.71972
• Monoisotopic Mass: 215.10769188
• SMILES: c1c(ccc(c1)C[N+](C)(C)C)CO.[Cl-]
• Canonical SMILES: OCc1ccc(cc1)C[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C11H18NO.ClH/c1-12(2,3)8-10-4-6-11(9-13)7-5-10;/h4-7,13H,8-9H2,1-3H3;1H/q+1;/p-1
• InChIKey: MKGCCMRZARVFFG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(hydroxymethyl)phenyl]methyl}trimethylazanium chloride
• IUPAC Traditional name: {[4-(hydroxymethyl)phenyl]methyl}trimethylazanium chloride
• Synonyms: 4-(Hydroxymethyl)-N,N,N-trimethyl-benzenemethanaminium Chloride; 4-(Trimethylammonium)methyl]benzyl Alcohol Chloride

Database IDs

• PubChem SID: 164235121
• PubChem CID: 19377290

CALCULATED PROPERTIES

• Acid pKa: 14.986751
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -3.0150437
• LogD (pH = 7.4): -3.0150435
• Log P: -3.0150437
• Molar Refractivity: 67.3302 cm^3
• Polarizability: 21.616085 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Methanol; Water
• Apperance: White Solid
• Melting Point: 201-203°C

Safety Information

• Storage Warning: Moisture Sensitive: Desiccate