1-{8-hydroxybicyclo[3.2.1]octan-2-yl}-1-methylpiperidin-1-ium iodide

• ChemBase ID: 199080
• Molecular Formular: C14H26INO
• Molecular Mass: 351.26681
• Monoisotopic Mass: 351.10591246
• SMILES: C12C([N+]3(C)CCCCC3)CCC(C1O)CC2.[I-]
• Canonical SMILES: OC1C2CCC(C1CC2)[N+]1(C)CCCCC1.[I-]
• InChI: InChI=1S/C14H26NO.HI/c1-15(9-3-2-4-10-15)13-8-6-11-5-7-12(13)14(11)16;/h11-14,16H,2-10H2,1H3;1H/q+1;/p-1
• InChIKey: QYEYIJPVHQTVOV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-hydroxybicyclo[3.2.1]octan-2-yl}-1-methylpiperidin-1-ium iodide
• IUPAC Traditional name: 1-{8-hydroxybicyclo[3.2.1]octan-2-yl}-1-methylpiperidin-1-ium iodide

Database IDs

• PubChem SID: 164254990
• PubChem CID: 2832762

CALCULATED PROPERTIES

• Acid pKa: 14.500393
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.4014726
• LogD (pH = 7.4): -2.4014719
• Log P: -2.4014726
• Molar Refractivity: 77.7696 cm^3
• Polarizability: 26.413214 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