(1S)-5-methyl-1-{[4-(2-methylpropoxy)benzoyloxy]methyl}-decahydroquinolizin-5-ium iodide

• ChemBase ID: 184867
• Molecular Formular: C22H34INO3
• Molecular Mass: 487.41473
• Monoisotopic Mass: 487.15834195
• SMILES: [N+]12(C([C@@H](COC(=O)c3ccc(OCC(C)C)cc3)CCC1)CCCC2)C.[I-]
• Canonical SMILES: CC(COc1ccc(cc1)C(=O)OC[C@H]1CCC[N+]2(C1CCCC2)C)C.[I-]
• InChI: InChI=1S/C22H34NO3.HI/c1-17(2)15-25-20-11-9-18(10-12-20)22(24)26-16-19-7-6-14-23(3)13-5-4-8-21(19)23;/h9-12,17,19,21H,4-8,13-16H2,1-3H3;1H/q+1;/p-1/t19-,21?,23?;/m1./s1
• InChIKey: ZDXUEHVUONIDSH-QDXAHCSKSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-5-methyl-1-{[4-(2-methylpropoxy)benzoyloxy]methyl}-decahydroquinolizin-5-ium iodide
• IUPAC Traditional name: (1S)-5-methyl-1-{[4-(2-methylpropoxy)benzoyloxy]methyl}-octahydro-1H-quinolizin-5-ium iodide

Database IDs

• PubChem SID: 164240777
• PubChem CID: 52993403

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3401149
• LogD (pH = 7.4): 0.3401149
• Log P: 0.3401149
• Molar Refractivity: 116.1868 cm^3
• Polarizability: 41.21115 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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