(1s,4s)-3-hydroxy-1-methyl-2-methylidene-3-phenyl-1-azabicyclo[2.2.2]octan-1-ium iodide

• ChemBase ID: 192582
• Molecular Formular: C15H20INO
• Molecular Mass: 357.22987
• Monoisotopic Mass: 357.05896227
• SMILES: [N+]12(C(=C)C([C@@H](CC2)CC1)(c1ccccc1)O)C.[I-]
• Canonical SMILES: C=C1[N+]2(C)CC[C@@H](C1(O)c1ccccc1)CC2.[I-]
• InChI: InChI=1S/C15H20NO.HI/c1-12-15(17,13-6-4-3-5-7-13)14-8-10-16(12,2)11-9-14;/h3-7,14,17H,1,8-11H2,2H3;1H/q+1;/p-1/t14-,15?,16+
• InChIKey: OLPWBJQRCBKOLZ-QUEHKZEKSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-3-hydroxy-1-methyl-2-methylidene-3-phenyl-1-azabicyclo[2.2.2]octan-1-ium iodide
• IUPAC Traditional name: (1s,4s)-3-hydroxy-1-methyl-2-methylidene-3-phenyl-1-azabicyclo[2.2.2]octan-1-ium iodide

Database IDs

• PubChem SID: 164248492
• PubChem CID: 3067893

CALCULATED PROPERTIES

• Acid pKa: 11.783129
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.4368126
• LogD (pH = 7.4): -2.4364758
• Log P: -2.436817
• Molar Refractivity: 81.4101 cm^3
• Polarizability: 27.297459 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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