3-{[2-(hydroxymethyl)-2-phenylbutanoyl]oxy}-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium iodide

• ChemBase ID: 54842
• Molecular Formular: C20H30INO3
• Molecular Mass: 459.36157
• Monoisotopic Mass: 459.12704183
• SMILES: C12CC(CC(CC1)[N+]2(C)C)OC(=O)C(CC)(c1ccccc1)CO.[I-]
• Canonical SMILES: CCC(c1ccccc1)(C(=O)OC1CC2CCC(C1)[N+]2(C)C)CO.[I-]
• InChI: InChI=1S/C20H30NO3.HI/c1-4-20(14-22,15-8-6-5-7-9-15)19(23)24-18-12-16-10-11-17(13-18)21(16,2)3;/h5-9,16-18,22H,4,10-14H2,1-3H3;1H/q+1;/p-1
• InChIKey: PIQNXFBDPDECGD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(hydroxymethyl)-2-phenylbutanoyl]oxy}-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium iodide
• IUPAC Traditional name: 3-{[2-(hydroxymethyl)-2-phenylbutanoyl]oxy}-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium iodide
• Synonyms: 3-{[2-(Hydroxymethyl)-2-phenylbutanoyl]oxy}-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane iodide

Database IDs

• MDL Number: MFCD18800419
• PubChem SID: 162059605
• PubChem CID: 180480

CALCULATED PROPERTIES

• Acid pKa: 14.788401
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5905126
• LogD (pH = 7.4): -1.5905123
• Log P: -1.5905126
• Molar Refractivity: 105.832 cm^3
• Polarizability: 37.4961 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false