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

• ChemBase ID: 188197
• Molecular Formular: C16H27BrINO2
• Molecular Mass: 472.19955
• Monoisotopic Mass: 471.02698911
• SMILES: C1(CC1Br)(C(=O)OC[C@H]1[C@@H]2[N+](CCC1)(C)CCCC2)C.[I-]
• Canonical SMILES: BrC1CC1(C)C(=O)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C16H27BrNO2.HI/c1-16(10-14(16)17)15(19)20-11-12-6-5-9-18(2)8-4-3-7-13(12)18;/h12-14H,3-11H2,1-2H3;1H/q+1;/p-1/t12-,13+,14?,16?,18?;/m0./s1
• InChIKey: BAXHSVROFIHOLC-VSXDSNLISA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244107
• PubChem CID: 44658235

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.1556048
• LogD (pH = 7.4): -1.1556048
• Log P: -1.1556048
• Molar Refractivity: 94.7591 cm^3
• Polarizability: 32.9297 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Description: 2 Isomers(1:1)
• Classification: Derivatives & analogs of Natural Compounds