(1R,9aR)-5-methyl-1-[(4-propoxybenzoyloxy)methyl]-decahydroquinolizin-5-ium iodide

• ChemBase ID: 180626
• Molecular Formular: C21H32INO3
• Molecular Mass: 473.38815
• Monoisotopic Mass: 473.14269189
• SMILES: [N+]12([C@@H]([C@H](COC(=O)c3ccc(cc3)OCCC)CCC1)CCCC2)C.[I-]
• Canonical SMILES: CCCOc1ccc(cc1)C(=O)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C21H32NO3.HI/c1-3-15-24-19-11-9-17(10-12-19)21(23)25-16-18-7-6-14-22(2)13-5-4-8-20(18)22;/h9-12,18,20H,3-8,13-16H2,1-2H3;1H/q+1;/p-1/t18-,20+,22?;/m0./s1
• InChIKey: AQZCMBYRNXEFHR-NIXOJOAJSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-5-methyl-1-[(4-propoxybenzoyloxy)methyl]-decahydroquinolizin-5-ium iodide
• IUPAC Traditional name: (1R,9aR)-5-methyl-1-[(4-propoxybenzoyloxy)methyl]-octahydro-1H-quinolizin-5-ium iodide

Database IDs

• PubChem SID: 164236536
• PubChem CID: 44657781

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.024857948
• LogD (pH = 7.4): -0.024857948
• Log P: -0.024857948
• Molar Refractivity: 111.7152 cm^3
• Polarizability: 39.36858 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Rare Derivatives of Natural Compounds