(1S,9aR)-1-(2-hydroxyethyl)-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase ID: 185265
• Molecular Formular: C12H24INO
• Molecular Mass: 325.22953
• Monoisotopic Mass: 325.09026239
• SMILES: [N+]12([C@@H]([C@@H](CCC1)CCO)CCCC2)C.[I-]
• Canonical SMILES: OCC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C12H24NO.HI/c1-13-8-3-2-6-12(13)11(7-10-14)5-4-9-13;/h11-12,14H,2-10H2,1H3;1H/q+1;/p-1/t11-,12+,13?;/m0./s1
• InChIKey: CAOPRMXCWLAHLZ-YGMHKCIZSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9aR)-1-(2-hydroxyethyl)-5-methyl-decahydroquinolizin-5-ium iodide
• IUPAC Traditional name: (1S,9aR)-1-(2-hydroxyethyl)-5-methyl-octahydro-1H-quinolizin-5-ium iodide

Database IDs

• PubChem SID: 164241175
• PubChem CID: 44656473

CALCULATED PROPERTIES

• Acid pKa: 15.953118
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.838805
• LogD (pH = 7.4): -2.838805
• Log P: -2.838805
• Molar Refractivity: 70.8572 cm^3
• Polarizability: 23.45817 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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