[(2-hydroxy-5-methoxyphenyl)methyl]trimethylazanium iodide

• ChemBase ID: 55377
• Molecular Formular: C11H18INO2
• Molecular Mass: 323.17059
• Monoisotopic Mass: 323.03822682
• SMILES: c1c(c(cc(c1)OC)C[N+](C)(C)C)O.[I-]
• Canonical SMILES: COc1ccc(c(c1)C[N+](C)(C)C)O.[I-]
• InChI: InChI=1S/C11H17NO2.HI/c1-12(2,3)8-9-7-10(14-4)5-6-11(9)13;/h5-7H,8H2,1-4H3;1H
• InChIKey: NRZQBNGPNLREIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-hydroxy-5-methoxyphenyl)methyl]trimethylazanium iodide
• IUPAC Traditional name: [(2-hydroxy-5-methoxyphenyl)methyl]trimethylazanium iodide
• Synonyms: (2-Hydroxy-5-methoxyphenyl)-N,N,N-trimethylmethanaminium iodide

Database IDs

• MDL Number: MFCD09788635
• PubChem SID: 162060140
• PubChem CID: 56773565

CALCULATED PROPERTIES

• Acid pKa: 9.239267
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.699558
• LogD (pH = 7.4): -2.27621
• Log P: -2.7089307
• Molar Refractivity: 68.9584 cm^3
• Polarizability: 22.266468 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false