3-(hydroxyimino)-1-methyl-1-azabicyclo[2.2.2]octan-1-ium iodide

• ChemBase ID: 83494
• Molecular Formular: C8H15IN2O
• Molecular Mass: 282.12197
• Monoisotopic Mass: 282.02291111
• SMILES: [N+]12(C/C(=N/O)/C(CC1)CC2)C.[I-]
• Canonical SMILES: O/N=C\1/C[N+]2(C)CCC1CC2.[I-]
• InChI: InChI=1S/C8H14N2O.HI/c1-10-4-2-7(3-5-10)8(6-10)9-11;/h7H,2-6H2,1H3;1H
• InChIKey: KOROVUDIQVEDHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxyimino)-1-methyl-1-azabicyclo[2.2.2]octan-1-ium iodide
• IUPAC Traditional name: 3-(hydroxyimino)-1-methyl-1-azabicyclo[2.2.2]octan-1-ium iodide
• Synonyms: 3-hydroxyimino-1-methyl-1-azoniabicyclo[2.2.2]octane iodide

Database IDs

• MDL Number: MFCD00101824
• PubChem SID: 162070612
• PubChem CID: 5709220

CALCULATED PROPERTIES

• Acid pKa: 10.511954
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.8581805
• LogD (pH = 7.4): -3.8248942
• Log P: -3.858622
• Molar Refractivity: 55.0973 cm^3
• Polarizability: 16.895374 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true