(1R,9aR)-5-methyl-1-[(pentanoyloxy)methyl]-decahydroquinolizin-5-ium iodide

• ChemBase ID: 188363
• Molecular Formular: C16H30INO2
• Molecular Mass: 395.31937
• Monoisotopic Mass: 395.13212721
• SMILES: [N+]12([C@@H]([C@H](COC(=O)CCCC)CCC1)CCCC2)C.[I-]
• Canonical SMILES: CCCCC(=O)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C16H30NO2.HI/c1-3-4-10-16(18)19-13-14-8-7-12-17(2)11-6-5-9-15(14)17;/h14-15H,3-13H2,1-2H3;1H/q+1;/p-1/t14-,15+,17?;/m0./s1
• InChIKey: JKWLQXKTSOAQEX-UFCLKENHSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244273
• PubChem CID: 44659109

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.2110183
• LogD (pH = 7.4): -1.2110183
• Log P: -1.2110183
• Molar Refractivity: 89.1378 cm^3
• Polarizability: 30.967875 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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