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

• ChemBase ID: 189652
• Molecular Formular: C18H26INO2
• Molecular Mass: 415.30901
• Monoisotopic Mass: 415.10082708
• SMILES: [N+]12([C@@H]([C@H](COC(=O)c3ccccc3)CCC1)CCCC2)C.[I-]
• Canonical SMILES: O=C(c1ccccc1)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C18H26NO2.HI/c1-19-12-6-5-11-17(19)16(10-7-13-19)14-21-18(20)15-8-3-2-4-9-15;/h2-4,8-9,16-17H,5-7,10-14H2,1H3;1H/q+1;/p-1/t16-,17+,19?;/m0./s1
• InChIKey: NTNSNJVSHYMOQM-UEFNNVCESA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245562
• PubChem CID: 44657731

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.746517
• LogD (pH = 7.4): -0.746517
• Log P: -0.746517
• Molar Refractivity: 95.9794 cm^3
• Polarizability: 33.171738 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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