(1S,9aS)-1-({[2-(3-bromo-4-methoxyphenyl)acetyl]oxy}methyl)-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase ID: 188045
• Molecular Formular: C20H29BrINO3
• Molecular Mass: 538.25763
• Monoisotopic Mass: 537.03755379
• SMILES: [N+]12([C@H]([C@@H](COC(=O)Cc3cc(c(cc3)OC)Br)CCC1)CCCC2)C.[I-]
• Canonical SMILES: COc1ccc(cc1Br)CC(=O)OC[C@H]1CCC[N+]2([C@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C20H29BrNO3.HI/c1-22-10-4-3-7-18(22)16(6-5-11-22)14-25-20(23)13-15-8-9-19(24-2)17(21)12-15;/h8-9,12,16,18H,3-7,10-11,13-14H2,1-2H3;1H/q+1;/p-1/t16-,18+,22?;/m1./s1
• InChIKey: PUYXODDYSBQVTB-CEUBQAFJSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9aS)-1-({[2-(3-bromo-4-methoxyphenyl)acetyl]oxy}methyl)-5-methyl-decahydroquinolizin-5-ium iodide
• IUPAC Traditional name: (1S,9aS)-1-({[2-(3-bromo-4-methoxyphenyl)acetyl]oxy}methyl)-5-methyl-octahydro-1H-quinolizin-5-ium iodide

Database IDs

• PubChem SID: 164243955
• PubChem CID: 44656830

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.3552703
• LogD (pH = 7.4): -0.3552703
• Log P: -0.3552703
• Molar Refractivity: 114.1168 cm^3
• Polarizability: 40.306526 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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