(1R,9aR)-1-(bromomethyl)-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase ID: 194960
• Molecular Formular: C11H21BrIN
• Molecular Mass: 374.09961
• Monoisotopic Mass: 372.99020968
• SMILES: [N+]12([C@@H]([C@H](CBr)CCC1)CCCC2)C.[I-]
• Canonical SMILES: BrC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C11H21BrN.HI/c1-13-7-3-2-6-11(13)10(9-12)5-4-8-13;/h10-11H,2-9H2,1H3;1H/q+1;/p-1/t10-,11+,13?;/m0./s1
• InChIKey: KRJYYLDHUICPED-DGKOSOBHSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250870
• PubChem CID: 44660076

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.7017298
• LogD (pH = 7.4): -1.7017298
• Log P: -1.7017298
• Molar Refractivity: 72.1919 cm^3
• Polarizability: 23.631075 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Description: Isomers (3:2)
• Classification: Derivatives & analogs of Natural Compounds