[2-(4-hydroxyphenyl)ethyl]trimethylazanium iodide

• ChemBase ID: 112121
• Molecular Formular: C11H18INO
• Molecular Mass: 307.17119
• Monoisotopic Mass: 307.0433122
• SMILES: C[N+](C)(C)CCc1ccc(O)cc1.[I-]
• Canonical SMILES: Oc1ccc(cc1)CC[N+](C)(C)C.[I-]
• InChI: InChI=1S/C11H17NO.HI/c1-12(2,3)9-8-10-4-6-11(13)7-5-10;/h4-7H,8-9H2,1-3H3;1H
• InChIKey: KSKJBRYLJGRXCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-hydroxyphenyl)ethyl]trimethylazanium iodide
• IUPAC Traditional name: candicine iodide
• Synonyms: CANDICINE IODIDE

Database IDs

• CAS Number: 6656-13-9
• PubChem SID: 162097205
• PubChem CID: 15127809

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

Product Information

• Salt Data: I-
• Classification: Rare Genuine Natural Compounds

DETAILS

MP Biomedicals - 05222655

MP Biomedicals Rare Chemical collection