(1S,9aS)-5-methyl-1-({[(2E,4E)-3-methyl-5-(naphthalen-2-yl)penta-2,4-dienoyl]oxy}methyl)-decahydroquinolizin-5-ium iodide

• ChemBase ID: 189089
• Molecular Formular: C27H34INO2
• Molecular Mass: 531.46883
• Monoisotopic Mass: 531.16342733
• SMILES: [N+]12([C@H]([C@@H](COC(=O)/C=C(/C=C/c3cc4c(cc3)cccc4)\C)CCC1)CCCC2)C.[I-]
• Canonical SMILES: O=C(/C=C(/C=C/c1ccc2c(c1)cccc2)\C)OC[C@H]1CCC[N+]2([C@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C27H34NO2.HI/c1-21(12-13-22-14-15-23-8-3-4-9-24(23)19-22)18-27(29)30-20-25-10-7-17-28(2)16-6-5-11-26(25)28;/h3-4,8-9,12-15,18-19,25-26H,5-7,10-11,16-17,20H2,1-2H3;1H/q+1;/p-1/b13-12+,21-18+;/t25-,26+,28?;/m1./s1
• InChIKey: UEEHDLODUYXPDC-QJQUUUSUSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9aS)-5-methyl-1-({[(2E,4E)-3-methyl-5-(naphthalen-2-yl)penta-2,4-dienoyl]oxy}methyl)-decahydroquinolizin-5-ium iodide
• IUPAC Traditional name: (1S,9aS)-5-methyl-1-({[(2E,4E)-3-methyl-5-(naphthalen-2-yl)penta-2,4-dienoyl]oxy}methyl)-octahydro-1H-quinolizin-5-ium iodide

Database IDs

• PubChem SID: 164244999
• PubChem CID: 44659432

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5521275
• LogD (pH = 7.4): 1.5521275
• Log P: 1.5521275
• Molar Refractivity: 136.7759 cm^3
• Polarizability: 49.592426 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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