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

• ChemBase ID: 189374
• Molecular Formular: C14H24INO2
• Molecular Mass: 365.25033
• Monoisotopic Mass: 365.08517701
• SMILES: [N+]12([C@@H]([C@H](COC(=O)C=C)CCC1)CCCC2)C.[I-]
• Canonical SMILES: C=CC(=O)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C14H24NO2.HI/c1-3-14(16)17-11-12-7-6-10-15(2)9-5-4-8-13(12)15;/h3,12-13H,1,4-11H2,2H3;1H/q+1;/p-1/t12-,13+,15?;/m0./s1
• InChIKey: JAOHHDZYEBTUCV-CLAZPLJNSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245284
• PubChem CID: 44655886

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.8110651
• LogD (pH = 7.4): -1.8110651
• Log P: -1.8110651
• Molar Refractivity: 79.9566 cm^3
• Polarizability: 27.04298 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