1-methyl-3-[(1R,5R)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridin-1-ium iodide

• ChemBase ID: 182811
• Molecular Formular: C15H20INO
• Molecular Mass: 357.22987
• Monoisotopic Mass: 357.05896227
• SMILES: C1([C@@H]2C(=CC[C@@H](C2)CO1)C)c1c[n+](ccc1)C.[I-]
• Canonical SMILES: CC1=CC[C@H]2C[C@@H]1C(OC2)c1ccc[n+](c1)C.[I-]
• InChI: InChI=1S/C15H20NO.HI/c1-11-5-6-12-8-14(11)15(17-10-12)13-4-3-7-16(2)9-13;/h3-5,7,9,12,14-15H,6,8,10H2,1-2H3;1H/q+1;/p-1/t12-,14-,15?;/m1./s1
• InChIKey: OOTNDMWJYRXBOT-KNJWUZLYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-[(1R,5R)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridin-1-ium iodide
• IUPAC Traditional name: 1-methyl-3-[(1R,5R)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridin-1-ium iodide

Database IDs

• PubChem SID: 164238721
• PubChem CID: 52993273

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.809657
• LogD (pH = 7.4): -1.809657
• Log P: -1.809657
• Molar Refractivity: 70.5764 cm^3
• Polarizability: 27.013987 Å^3
• Polar Surface Area: 13.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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