(1R,9aR)-1-{[(2,2-dimethylpropanoyl)oxy]methyl}-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase ID: 188065
• Molecular Formular: C16H30INO2
• Molecular Mass: 395.31937
• Monoisotopic Mass: 395.13212721
• SMILES: [N+]12([C@@H]([C@H](COC(=O)C(C)(C)C)CCC1)CCCC2)C.[I-]
• Canonical SMILES: O=C(C(C)(C)C)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C16H30NO2.HI/c1-16(2,3)15(18)19-12-13-8-7-11-17(4)10-6-5-9-14(13)17;/h13-14H,5-12H2,1-4H3;1H/q+1;/p-1/t13-,14+,17?;/m0./s1
• InChIKey: SYIHNXHGBRRHII-KZEZBTAOSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-{[(2,2-dimethylpropanoyl)oxy]methyl}-5-methyl-decahydroquinolizin-5-ium iodide
• IUPAC Traditional name: (1R,9aR)-1-{[(2,2-dimethylpropanoyl)oxy]methyl}-5-methyl-octahydro-1H-quinolizin-5-ium iodide

Database IDs

• PubChem SID: 164243975
• PubChem CID: 44660385

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.001155
• LogD (pH = 7.4): -1.001155
• Log P: -1.001155
• Molar Refractivity: 89.0113 cm^3
• Polarizability: 30.967875 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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