3-(furan-2-carbonyloxy)-9,9-dimethyl-9-azabicyclo[3.3.1]nonan-9-ium chloride

• ChemBase ID: 188346
• Molecular Formular: C15H22ClNO3
• Molecular Mass: 299.79308
• Monoisotopic Mass: 299.12882125
• SMILES: [N+]1(C2CC(OC(=O)c3occc3)CC1CCC2)(C)C.[Cl-]
• Canonical SMILES: O=C(c1ccco1)OC1CC2CCCC(C1)[N+]2(C)C.[Cl-]
• InChI: InChI=1S/C15H22NO3.ClH/c1-16(2)11-5-3-6-12(16)10-13(9-11)19-15(17)14-7-4-8-18-14;/h4,7-8,11-13H,3,5-6,9-10H2,1-2H3;1H/q+1;/p-1
• InChIKey: ZJUDRAUYXRDJTN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-carbonyloxy)-9,9-dimethyl-9-azabicyclo[3.3.1]nonan-9-ium chloride
• IUPAC Traditional name: 3-(furan-2-carbonyloxy)-9,9-dimethyl-9-azabicyclo[3.3.1]nonan-9-ium chloride

Database IDs

• PubChem SID: 164244256
• PubChem CID: 44656273

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.1286607
• LogD (pH = 7.4): -2.1286607
• Log P: -2.1286607
• Molar Refractivity: 83.3213 cm^3
• Polarizability: 28.214819 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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