(1R,9S)-11-(2-hydroxypropyl)-11-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-ium iodide

• ChemBase ID: 186280
• Molecular Formular: C15H23IN2O2
• Molecular Mass: 390.25979
• Monoisotopic Mass: 390.08042599
• SMILES: n12c([C@@H]3C[N+](C[C@H](C2)C3)(CC(O)C)C)cccc1=O.[I-]
• Canonical SMILES: CC(C[N+]1(C)C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O.[I-]
• InChI: InChI=1S/C15H23N2O2.HI/c1-11(18)8-17(2)9-12-6-13(10-17)14-4-3-5-15(19)16(14)7-12;/h3-5,11-13,18H,6-10H2,1-2H3;1H/q+1;/p-1
• InChIKey: GGXYQUHZXHNWNU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-11-(2-hydroxypropyl)-11-methyl-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-ium iodide
• IUPAC Traditional name: (1R,9S)-11-(2-hydroxypropyl)-11-methyl-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-ium iodide

Database IDs

• PubChem SID: 164242190
• PubChem CID: 52993457

CALCULATED PROPERTIES

• Acid pKa: 13.839877
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.3326693
• LogD (pH = 7.4): -4.3326664
• Log P: -4.3326693
• Molar Refractivity: 88.8477 cm^3
• Polarizability: 28.980906 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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