3-(4-ethoxybenzoyloxy)-9,9-dimethyl-9-azabicyclo[3.3.1]nonan-9-ium chloride

• ChemBase ID: 187956
• Molecular Formular: C19H28ClNO3
• Molecular Mass: 353.88352
• Monoisotopic Mass: 353.17577144
• SMILES: [N+]1(C2CC(CC1CCC2)OC(=O)c1ccc(cc1)OCC)(C)C.[Cl-]
• Canonical SMILES: CCOc1ccc(cc1)C(=O)OC1CC2CCCC(C1)[N+]2(C)C.[Cl-]
• InChI: InChI=1S/C19H28NO3.ClH/c1-4-22-17-10-8-14(9-11-17)19(21)23-18-12-15-6-5-7-16(13-18)20(15,2)3;/h8-11,15-16,18H,4-7,12-13H2,1-3H3;1H/q+1;/p-1
• InChIKey: RWRVCWDLBIVUSY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethoxybenzoyloxy)-9,9-dimethyl-9-azabicyclo[3.3.1]nonan-9-ium chloride
• IUPAC Traditional name: 3-(4-ethoxybenzoyloxy)-9,9-dimethyl-9-azabicyclo[3.3.1]nonan-9-ium chloride

Database IDs

• PubChem SID: 164243866
• PubChem CID: 44655903

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.98977077
• LogD (pH = 7.4): -0.98977077
• Log P: -0.98977077
• Molar Refractivity: 102.1422 cm^3
• Polarizability: 35.684628 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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