5-{[4-(ethoxycarbonyl)phenyl]carbamoyl}-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase ID: 191649
• Molecular Formular: C23H27IN2O6
• Molecular Mass: 554.37475
• Monoisotopic Mass: 554.09138459
• SMILES: c12c(c3c(cc2CC[N+](C1C(=O)Nc1ccc(C(=O)OCC)cc1)(C)C)OCO3)OC.[I-]
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)C1c2c(CC[N+]1(C)C)cc1c(c2OC)OCO1.[I-]
• InChI: InChI=1S/C23H26N2O6.HI/c1-5-29-23(27)14-6-8-16(9-7-14)24-22(26)19-18-15(10-11-25(19,2)3)12-17-20(21(18)28-4)31-13-30-17;/h6-9,12,19H,5,10-11,13H2,1-4H3;1H
• InChIKey: BGCUAHQLPUHMJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(ethoxycarbonyl)phenyl]carbamoyl}-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-(ethoxycarbonyl)phenyl]carbamoyl}-4-methoxy-6,6-dimethyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

Database IDs

• PubChem SID: 164247559
• PubChem CID: 44657710

CALCULATED PROPERTIES

• Acid pKa: 11.224661
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2576663
• LogD (pH = 7.4): -1.2537218
• Log P: -1.2577169
• Molar Refractivity: 126.9351 cm^3
• Polarizability: 44.096176 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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