5-[4-(4-ethoxyphenyl)-2-oxobut-3-en-1-yl]-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase ID: 195044
• Molecular Formular: C25H30INO5
• Molecular Mass: 551.41387
• Monoisotopic Mass: 551.11687107
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)C=Cc1ccc(cc1)OCC.[I-]
• Canonical SMILES: CCOc1ccc(cc1)C=CC(=O)CC1c2c(CC[N+]1(C)C)cc1c(c2OC)OCO1.[I-]
• InChI: InChI=1S/C25H30NO5.HI/c1-5-29-20-10-7-17(8-11-20)6-9-19(27)15-21-23-18(12-13-26(21,2)3)14-22-24(25(23)28-4)31-16-30-22;/h6-11,14,21H,5,12-13,15-16H2,1-4H3;1H/q+1;/p-1
• InChIKey: CIWAFXHZCWMNCQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(4-ethoxyphenyl)-2-oxobut-3-en-1-yl]-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
• IUPAC Traditional name: 5-[4-(4-ethoxyphenyl)-2-oxobut-3-en-1-yl]-4-methoxy-6,6-dimethyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

Database IDs

• PubChem SID: 164250954
• PubChem CID: 71753149

CALCULATED PROPERTIES

• Acid pKa: 17.303967
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.079286024
• LogD (pH = 7.4): -0.079286024
• Log P: -0.079286024
• Molar Refractivity: 131.6873 cm^3
• Polarizability: 46.385376 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: I-, CHCl3
• Description: Z/E Isomers & Conformers
• Classification: Rare Derivatives of Natural Compounds