{[(2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl}trimethylazanium iodide

• ChemBase ID: 194934
• Molecular Formular: C17H28INO2
• Molecular Mass: 405.31419
• Monoisotopic Mass: 405.11647714
• SMILES: [C@@]1(C(C[N+](C)(C)C)CCCC1)(c1cc(OC)ccc1)O.[I-]
• Canonical SMILES: COc1cccc(c1)[C@@]1(O)CCCCC1C[N+](C)(C)C.[I-]
• InChI: InChI=1S/C17H28NO2.HI/c1-18(2,3)13-15-8-5-6-11-17(15,19)14-9-7-10-16(12-14)20-4;/h7,9-10,12,15,19H,5-6,8,11,13H2,1-4H3;1H/q+1;/p-1/t15?,17-;/m0./s1
• InChIKey: FTIQNRNYWRGQRV-RAOUYDSVSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl}trimethylazanium iodide
• IUPAC Traditional name: {[(2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl}trimethylazanium iodide

Database IDs

• PubChem SID: 164250844
• PubChem CID: 52993807

CALCULATED PROPERTIES

• Acid pKa: 13.649651
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7124751
• LogD (pH = 7.4): -1.7124705
• Log P: -1.7124751
• Molar Refractivity: 94.1828 cm^3
• Polarizability: 32.61524 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Derivatives & analogs of Natural Compounds