(1R,9aR)-1-(hydroxymethyl)-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase ID: 183631
• Molecular Formular: C11H22INO
• Molecular Mass: 311.20295
• Monoisotopic Mass: 311.07461233
• SMILES: [N+]12([C@@H]([C@H](CO)CCC1)CCCC2)C.[I-]
• Canonical SMILES: OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C11H22NO.HI/c1-12-7-3-2-6-11(12)10(9-13)5-4-8-12;/h10-11,13H,2-9H2,1H3;1H/q+1;/p-1/t10-,11+,12?;/m0./s1
• InChIKey: TZECQZQABZTCMW-FWEAZORWSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239541
• PubChem CID: 15381827

CALCULATED PROPERTIES

• Acid pKa: 15.275897
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -3.241817
• LogD (pH = 7.4): -3.2418168
• Log P: -3.241817
• Molar Refractivity: 66.1574 cm^3
• Polarizability: 21.614853 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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