1-methyl-1-{9-oxobicyclo[3.3.1]nonan-2-yl}pyrrolidin-1-ium iodide

• ChemBase ID: 195148
• Molecular Formular: C14H24INO
• Molecular Mass: 349.25093
• Monoisotopic Mass: 349.09026239
• SMILES: C12C([N+]3(C)CCCC3)CCC(C1=O)CCC2.[I-]
• Canonical SMILES: O=C1C2CCCC1C(CC2)[N+]1(C)CCCC1.[I-]
• InChI: InChI=1S/C14H24NO.HI/c1-15(9-2-3-10-15)13-8-7-11-5-4-6-12(13)14(11)16;/h11-13H,2-10H2,1H3;1H/q+1;/p-1
• InChIKey: BUZHEQIWSRZULA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1-{9-oxobicyclo[3.3.1]nonan-2-yl}pyrrolidin-1-ium iodide
• IUPAC Traditional name: 1-methyl-1-{9-oxobicyclo[3.3.1]nonan-2-yl}pyrrolidin-1-ium iodide

Database IDs

• PubChem SID: 164251058
• PubChem CID: 24191097

CALCULATED PROPERTIES

• Acid pKa: 18.13831
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.7235941
• LogD (pH = 7.4): -1.7235941
• Log P: -1.7235941
• Molar Refractivity: 76.8921 cm^3
• Polarizability: 25.865131 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds