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

• ChemBase ID: 189687
• Molecular Formular: C29H56INO2
• Molecular Mass: 577.66491
• Monoisotopic Mass: 577.33557804
• SMILES: [N+]12([C@@H]([C@H](COC(=O)CCCCCCCCCCCCCCCCC)CCC1)CCCC2)C.[I-]
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C29H56NO2.HI/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-29(31)32-26-27-21-20-25-30(2)24-19-18-22-28(27)30;/h27-28H,3-26H2,1-2H3;1H/q+1;/p-1/t27-,28+,30?;/m0./s1
• InChIKey: BNLWTVBVAQXAAT-CEYJTGITSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245597
• PubChem CID: 52993660

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.568374
• LogD (pH = 7.4): 4.568374
• Log P: 4.568374
• Molar Refractivity: 148.9508 cm^3
• Polarizability: 54.942333 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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