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

• ChemBase ID: 189641
• Molecular Formular: C19H28INO2
• Molecular Mass: 429.33559
• Monoisotopic Mass: 429.11647714
• SMILES: [N+]12([C@@H]([C@H](COC(=O)c3c(C)cccc3)CCC1)CCCC2)C.[I-]
• Canonical SMILES: O=C(c1ccccc1C)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C19H28NO2.HI/c1-15-8-3-4-10-17(15)19(21)22-14-16-9-7-13-20(2)12-6-5-11-18(16)20;/h3-4,8,10,16,18H,5-7,9,11-14H2,1-2H3;1H/q+1;/p-1/t16-,18+,20?;/m0./s1
• InChIKey: JLCFGRBFADONDI-MGKDRJRYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245551
• PubChem CID: 44659653

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.23309565
• LogD (pH = 7.4): -0.23309565
• Log P: -0.23309565
• Molar Refractivity: 101.0206 cm^3
• Polarizability: 34.938377 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