5-[(3E)-4-(1H-indol-3-yl)-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: 187694
• Molecular Formular: C25H27IN2O4
• Molecular Mass: 546.39735
• Monoisotopic Mass: 546.10155535
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)/C=C/c1c[nH]c2c1cccc2.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)/C=C/c1c[nH]c3c1cccc3)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C25H26N2O4.HI/c1-27(2)11-10-16-12-22-24(31-15-30-22)25(29-3)23(16)21(27)13-18(28)9-8-17-14-26-20-7-5-4-6-19(17)20;/h4-9,12,14,21H,10-11,13,15H2,1-3H3;1H
• InChIKey: ISYPNIWAHKQUHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3E)-4-(1H-indol-3-yl)-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-(1H-indol-3-yl)-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: 164243604
• PubChem CID: 44658141

CALCULATED PROPERTIES

• Acid pKa: 16.17558
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17966072
• LogD (pH = 7.4): -0.17966072
• Log P: -0.17966072
• Molar Refractivity: 131.562 cm^3
• Polarizability: 47.23421 Å^3
• Polar Surface Area: 60.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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