1-[(9S)-9-(acetyloxy)bicyclo[3.3.1]nonan-2-yl]-1-methylpiperidin-1-ium iodide

• ChemBase ID: 181515
• Molecular Formular: C17H30INO2
• Molecular Mass: 407.33007
• Monoisotopic Mass: 407.13212721
• SMILES: C12C([N+]3(C)CCCCC3)CCC([C@@H]1OC(=O)C)CCC2.[I-]
• Canonical SMILES: CC(=O)O[C@H]1C2CCCC1C(CC2)[N+]1(C)CCCCC1.[I-]
• InChI: InChI=1S/C17H30NO2.HI/c1-13(19)20-17-14-7-6-8-15(17)16(10-9-14)18(2)11-4-3-5-12-18;/h14-17H,3-12H2,1-2H3;1H/q+1;/p-1/t14?,15?,16?,17-;/m0./s1
• InChIKey: NOMUPZYEIQOQRA-JROBCWLKSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(9S)-9-(acetyloxy)bicyclo[3.3.1]nonan-2-yl]-1-methylpiperidin-1-ium iodide
• IUPAC Traditional name: 1-[(9S)-9-(acetyloxy)bicyclo[3.3.1]nonan-2-yl]-1-methylpiperidin-1-ium iodide

Database IDs

• PubChem SID: 164237425
• PubChem CID: 52993189

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.5157784
• LogD (pH = 7.4): -1.5157784
• Log P: -1.5157784
• Molar Refractivity: 91.5221 cm^3
• Polarizability: 32.080685 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds