(1R,9aR)-5-methyl-1-[(2,4,5-trimethylbenzoyloxy)methyl]-decahydroquinolizin-5-ium iodide

• ChemBase ID: 188376
• Molecular Formular: C21H32INO2
• Molecular Mass: 457.38875
• Monoisotopic Mass: 457.14777727
• SMILES: [N+]12([C@@H]([C@H](COC(=O)c3cc(c(cc3C)C)C)CCC1)CCCC2)C.[I-]
• Canonical SMILES: O=C(c1cc(C)c(cc1C)C)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C21H32NO2.HI/c1-15-12-17(3)19(13-16(15)2)21(23)24-14-18-8-7-11-22(4)10-6-5-9-20(18)22;/h12-13,18,20H,5-11,14H2,1-4H3;1H/q+1;/p-1/t18-,20+,22?;/m0./s1
• InChIKey: BNIIVZCGZMLLQH-NIXOJOAJSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244286
• PubChem CID: 52993595

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7937471
• LogD (pH = 7.4): 0.7937471
• Log P: 0.7937471
• Molar Refractivity: 111.103 cm^3
• Polarizability: 38.469242 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