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

• ChemBase ID: 202287
• Molecular Formular: C14H21IN2O2
• Molecular Mass: 376.23321
• Monoisotopic Mass: 376.06477592
• SMILES: n12c([C@@H]3C[N+](C[C@H](C2)C3)(CCO)C)cccc1=O.[I-]
• Canonical SMILES: OCC[N+]1(C)C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1.[I-]
• InChI: InChI=1S/C14H21N2O2.HI/c1-16(5-6-17)9-11-7-12(10-16)13-3-2-4-14(18)15(13)8-11;/h2-4,11-12,17H,5-10H2,1H3;1H/q+1;/p-1
• InChIKey: LZSJIXHIAOTJHY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258197
• PubChem CID: 44657765

CALCULATED PROPERTIES

• Acid pKa: 13.96791
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.749244
• LogD (pH = 7.4): -4.7492423
• Log P: -4.749244
• Molar Refractivity: 84.4289 cm^3
• Polarizability: 27.141651 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: C-N Diastereomers
• Classification: Rare Derivatives of Natural Compounds