1-{9-hydroxybicyclo[3.3.1]nonan-2-yl}pyrrolidin-1-ium chloride

• ChemBase ID: 195235
• Molecular Formular: C13H24ClNO
• Molecular Mass: 245.78876
• Monoisotopic Mass: 245.15464207
• SMILES: [NH+]1(C2C3C(C(CC2)CCC3)O)CCCC1.[Cl-]
• Canonical SMILES: OC1C2CCCC1C(CC2)[NH+]1CCCC1.[Cl-]
• InChI: InChI=1S/C13H23NO.ClH/c15-13-10-4-3-5-11(13)12(7-6-10)14-8-1-2-9-14;/h10-13,15H,1-9H2;1H
• InChIKey: WCWSMPXAHDKRRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{9-hydroxybicyclo[3.3.1]nonan-2-yl}pyrrolidin-1-ium chloride
• IUPAC Traditional name: 1-{9-hydroxybicyclo[3.3.1]nonan-2-yl}pyrrolidin-1-ium chloride

Database IDs

• PubChem SID: 164251145
• PubChem CID: 2908099

CALCULATED PROPERTIES

• Acid pKa: 14.646923
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.7308462
• LogD (pH = 7.4): -1.2949334
• Log P: 1.7608641
• Molar Refractivity: 72.8729 cm^3
• Polarizability: 24.569876 Å^3
• Polar Surface Area: 24.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Cl-
• Classification: Rare Derivatives of Natural Compounds