1,1-dimethyl-5-[(1R,5R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-1,2,3,6-tetrahydropyridin-1-ium iodide

• ChemBase ID: 201828
• Molecular Formular: C18H30INO
• Molecular Mass: 403.34137
• Monoisotopic Mass: 403.13721259
• SMILES: C1(=CC([C@@H]2C([C@H]1C(C1=CCC[N+](C1)(C)C)OC2)C)C)C.[I-]
• Canonical SMILES: CC1=CC(C)[C@@H]2C([C@H]1C(OC2)C1=CCC[N+](C1)(C)C)C.[I-]
• InChI: InChI=1S/C18H30NO.HI/c1-12-9-13(2)17-14(3)16(12)11-20-18(17)15-7-6-8-19(4,5)10-15;/h7,9,12,14,16-18H,6,8,10-11H2,1-5H3;1H/q+1;/p-1/t12?,14?,16-,17+,18?;/m1./s1
• InChIKey: JLAQOCJPXVHSAU-SNCBLVHVSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dimethyl-5-[(1R,5R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-1,2,3,6-tetrahydropyridin-1-ium iodide
• IUPAC Traditional name: 1,1-dimethyl-3-[(1R,5R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-5,6-dihydro-2H-pyridin-1-ium iodide

Database IDs

• PubChem SID: 164257738
• PubChem CID: 52993902

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.6456991
• LogD (pH = 7.4): -1.6456991
• Log P: -1.6456991
• Molar Refractivity: 97.8642 cm^3
• Polarizability: 33.390972 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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