(1R,9aR)-5-(2-hydroxyethyl)-1-(hydroxymethyl)-decahydroquinolizin-5-ium bromide

• ChemBase ID: 208635
• Molecular Formular: C12H24BrNO2
• Molecular Mass: 294.22846
• Monoisotopic Mass: 293.09904101
• SMILES: [N+]12([C@@H]([C@H](CO)CCC1)CCCC2)CCO.[Br-]
• Canonical SMILES: OCC[N+]12CCC[C@H]([C@H]2CCCC1)CO.[Br-]
• InChI: InChI=1S/C12H24NO2.BrH/c14-9-8-13-6-2-1-5-12(13)11(10-15)4-3-7-13;/h11-12,14-15H,1-10H2;1H/q+1;/p-1/t11-,12+,13?;/m0./s1
• InChIKey: DQMXYBSWTUBYTD-YGMHKCIZSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-5-(2-hydroxyethyl)-1-(hydroxymethyl)-decahydroquinolizin-5-ium bromide
• IUPAC Traditional name: (1R,9aR)-5-(2-hydroxyethyl)-1-(hydroxymethyl)-octahydro-1H-quinolizin-5-ium bromide

Database IDs

• PubChem SID: 164264545
• PubChem CID: 44664840

CALCULATED PROPERTIES

• Acid pKa: 13.946332
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.9319189
• LogD (pH = 7.4): -3.9319165
• Log P: -3.9319189
• Molar Refractivity: 72.4497 cm^3
• Polarizability: 24.077703 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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