5-[(3E)-4-(3,4-dimethoxyphenyl)-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: 187748
• Molecular Formular: C25H30INO6
• Molecular Mass: 567.41327
• Monoisotopic Mass: 567.11178569
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)/C=C/c1cc(c(cc1)OC)OC.[I-]
• Canonical SMILES: COc1cc(/C=C/C(=O)CC2c3c(CC[N+]2(C)C)cc2c(c3OC)OCO2)ccc1OC.[I-]
• InChI: InChI=1S/C25H30NO6.HI/c1-26(2)11-10-17-13-22-24(32-15-31-22)25(30-5)23(17)19(26)14-18(27)8-6-16-7-9-20(28-3)21(12-16)29-4;/h6-9,12-13,19H,10-11,14-15H2,1-5H3;1H/q+1;/p-1/b8-6+
• InChIKey: TUSPALWKYSBDRR-WVLIHFOGSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3E)-4-(3,4-dimethoxyphenyl)-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-[(3E)-4-(3,4-dimethoxyphenyl)-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: 164243658
• PubChem CID: 44658103

CALCULATED PROPERTIES

• Acid pKa: 16.792799
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.59376526
• LogD (pH = 7.4): -0.59376526
• Log P: -0.59376526
• Molar Refractivity: 133.4019 cm^3
• Polarizability: 47.0734 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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