(1R)-1-[(2,4-dimethoxybenzoyloxy)methyl]-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase ID: 187558
• Molecular Formular: C20H30INO4
• Molecular Mass: 475.36097
• Monoisotopic Mass: 475.12195645
• SMILES: [N+]12(C([C@H](COC(=O)c3c(cc(cc3)OC)OC)CCC1)CCCC2)C.[I-]
• Canonical SMILES: COc1cc(OC)ccc1C(=O)OC[C@@H]1CCC[N+]2(C1CCCC2)C.[I-]
• InChI: InChI=1S/C20H30NO4.HI/c1-21-11-5-4-8-18(21)15(7-6-12-21)14-25-20(22)17-10-9-16(23-2)13-19(17)24-3;/h9-10,13,15,18H,4-8,11-12,14H2,1-3H3;1H/q+1;/p-1/t15-,18?,21?;/m0./s1
• InChIKey: OKFNBZAGQNWKJP-QLUJRRMDSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243468
• PubChem CID: 52993524

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0618596
• LogD (pH = 7.4): -1.0618596
• Log P: -1.0618596
• Molar Refractivity: 108.9058 cm^3
• Polarizability: 38.209732 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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