[2-(4-hydroxyphenyl)ethyl]trimethylazanium

• ChemBase ID: 126372
• Molecular Formular: C11H18NO+
• Molecular Mass: 180.26672
• Monoisotopic Mass: 180.1388392
• SMILES: Oc1ccc(cc1)CC[N+](C)(C)C
• Canonical SMILES: Oc1ccc(cc1)CC[N+](C)(C)C
• InChI: InChI=1S/C11H17NO/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,8-9H2,1-3H3/p+1
• InChIKey: PTOJXIKSKSASRB-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-hydroxyphenyl)ethyl]trimethylazanium
• IUPAC Traditional name: candicine
• Synonyms: maltoxin; 2-(4-hydroxyphenyl)-N,N,N-trimethylethanaminium; Candicine

Database IDs

• CAS Number: 6656-13-9(iodide)
• PubChem SID: 162220706
• PubChem CID: 23135
• Chemspider ID: 21647
• Wikipedia Title: Candicine

CALCULATED PROPERTIES

• Acid pKa: 10.092561
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.2613497
• LogD (pH = 7.4): -2.173329
• Log P: -2.262598
• Molar Refractivity: 67.2502 cm^3
• Polarizability: 21.533726 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: iodide and chloride highly soluble in water
• Apperance: colorless solid (chloride and iodide)
• Melting Point: 234°C (iodide); 285°C (decomp.) (chloride)