3-hydroxy-9,9-dimethyl-9-azabicyclo[3.3.1]nonan-9-ium iodide

• ChemBase ID: 188292
• Molecular Formular: C10H20INO
• Molecular Mass: 297.17637
• Monoisotopic Mass: 297.05896227
• SMILES: [N+]1(C2CC(CC1CCC2)O)(C)C.[I-]
• Canonical SMILES: OC1CC2CCCC(C1)[N+]2(C)C.[I-]
• InChI: InChI=1S/C10H20NO.HI/c1-11(2)8-4-3-5-9(11)7-10(12)6-8;/h8-10,12H,3-7H2,1-2H3;1H/q+1;/p-1
• InChIKey: FCATVDXAATZDDE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-9,9-dimethyl-9-azabicyclo[3.3.1]nonan-9-ium iodide
• IUPAC Traditional name: 3-hydroxy-9,9-dimethyl-9-azabicyclo[3.3.1]nonan-9-ium iodide

Database IDs

• PubChem SID: 164244202
• PubChem CID: 52993588

CALCULATED PROPERTIES

• Acid pKa: 14.857563
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -3.6842072
• LogD (pH = 7.4): -3.684207
• Log P: -3.6842072
• Molar Refractivity: 61.1084 cm^3
• Polarizability: 19.772163 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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