(1R)-1-[2-(4-ethoxybenzoyloxy)ethyl]-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase ID: 180881
• Molecular Formular: C21H32INO3
• Molecular Mass: 473.38815
• Monoisotopic Mass: 473.14269189
• SMILES: [N+]12(C([C@@H](CCOC(=O)c3ccc(cc3)OCC)CCC1)CCCC2)C.[I-]
• Canonical SMILES: CCOc1ccc(cc1)C(=O)OCC[C@H]1CCC[N+]2(C1CCCC2)C.[I-]
• InChI: InChI=1S/C21H32NO3.HI/c1-3-24-19-11-9-18(10-12-19)21(23)25-16-13-17-7-6-15-22(2)14-5-4-8-20(17)22;/h9-12,17,20H,3-8,13-16H2,1-2H3;1H/q+1;/p-1/t17-,20?,22?;/m1./s1
• InChIKey: AIPNTWKUZUODHB-IJYRRDTCSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-[2-(4-ethoxybenzoyloxy)ethyl]-5-methyl-decahydroquinolizin-5-ium iodide
• IUPAC Traditional name: (1R)-1-[2-(4-ethoxybenzoyloxy)ethyl]-5-methyl-octahydro-1H-quinolizin-5-ium iodide

Database IDs

• PubChem SID: 164236791
• PubChem CID: 52993141

CALCULATED PROPERTIES

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.14436841
• LogD (pH = 7.4): -0.14436841
• Log P: -0.14436841
• Molar Refractivity: 111.891 cm^3
• Polarizability: 39.3686 Å^3
• Polar Surface Area: 35.53 Å^2

PROPERTIES

Product Information

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