(1S)-1-[(4-butoxy-3-methoxybenzoyloxy)methyl]-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase ID: 182899
• Molecular Formular: C23H36INO4
• Molecular Mass: 517.44071
• Monoisotopic Mass: 517.16890664
• SMILES: [N+]12(C([C@@H](COC(=O)c3cc(c(cc3)OCCCC)OC)CCC1)CCCC2)C.[I-]
• Canonical SMILES: CCCCOc1ccc(cc1OC)C(=O)OC[C@H]1CCC[N+]2(C1CCCC2)C.[I-]
• InChI: InChI=1S/C23H36NO4.HI/c1-4-5-15-27-21-12-11-18(16-22(21)26-3)23(25)28-17-19-9-8-14-24(2)13-7-6-10-20(19)24;/h11-12,16,19-20H,4-10,13-15,17H2,1-3H3;1H/q+1;/p-1/t19-,20?,24?;/m1./s1
• InChIKey: ONKGKDCZBMUWAH-LXKJQEBRSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[(4-butoxy-3-methoxybenzoyloxy)methyl]-5-methyl-decahydroquinolizin-5-ium iodide
• IUPAC Traditional name: (1S)-1-[(4-butoxy-3-methoxybenzoyloxy)methyl]-5-methyl-octahydro-1H-quinolizin-5-ium iodide

Database IDs

• PubChem SID: 164238809
• PubChem CID: 52993279

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.26203945
• LogD (pH = 7.4): 0.26203945
• Log P: 0.26203945
• Molar Refractivity: 122.7794 cm^3
• Polarizability: 43.72967 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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