(1R,9aR)-1-[(3,5-dimethoxybenzoyloxy)methyl]-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase ID: 187968
• Molecular Formular: C20H30INO4
• Molecular Mass: 475.36097
• Monoisotopic Mass: 475.12195645
• SMILES: [N+]12([C@@H]([C@H](COC(=O)c3cc(cc(c3)OC)OC)CCC1)CCCC2)C.[I-]
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C20H30NO4.HI/c1-21-9-5-4-8-19(21)15(7-6-10-21)14-25-20(22)16-11-17(23-2)13-18(12-16)24-3;/h11-13,15,19H,4-10,14H2,1-3H3;1H/q+1;/p-1/t15-,19+,21?;/m0./s1
• InChIKey: OPDPHJVDJBPFIQ-JCNQFODGSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-[(3,5-dimethoxybenzoyloxy)methyl]-5-methyl-decahydroquinolizin-5-ium iodide
• IUPAC Traditional name: (1R,9aR)-1-[(3,5-dimethoxybenzoyloxy)methyl]-5-methyl-octahydro-1H-quinolizin-5-ium iodide

Database IDs

• PubChem SID: 164243878
• PubChem CID: 44655467

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: 38.208057 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