(1S,9aR)-1-[2-(4-butoxybenzoyloxy)ethyl]-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase ID: 189284
• Molecular Formular: C23H36INO3
• Molecular Mass: 501.44131
• Monoisotopic Mass: 501.17399202
• SMILES: [N+]12([C@@H]([C@H](CCOC(=O)c3ccc(cc3)OCCCC)CCC1)CCCC2)C.[I-]
• Canonical SMILES: CCCCOc1ccc(cc1)C(=O)OCC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C23H36NO3.HI/c1-3-4-17-26-21-12-10-20(11-13-21)23(25)27-18-14-19-8-7-16-24(2)15-6-5-9-22(19)24;/h10-13,19,22H,3-9,14-18H2,1-2H3;1H/q+1;/p-1/t19-,22+,24?;/m0./s1
• InChIKey: RJIWRWLPFDCPLU-WXHVVBKQSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9aR)-1-[2-(4-butoxybenzoyloxy)ethyl]-5-methyl-decahydroquinolizin-5-ium iodide
• IUPAC Traditional name: (1S,9aR)-1-[2-(4-butoxybenzoyloxy)ethyl]-5-methyl-octahydro-1H-quinolizin-5-ium iodide

Database IDs

• PubChem SID: 164245194
• PubChem CID: 44659571

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8227227
• LogD (pH = 7.4): 0.8227227
• Log P: 0.8227227
• Molar Refractivity: 121.016 cm^3
• Polarizability: 43.0541 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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