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

• ChemBase ID: 188956
• Molecular Formular: C21H25IN2O4
• Molecular Mass: 496.33867
• Monoisotopic Mass: 496.08590529
• SMILES: c12c(c3c(cc2CC[N+](C1C(=O)Nc1ccc(cc1)C)(C)C)OCO3)OC.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(C(=O)Nc1ccc(cc1)C)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C21H24N2O4.HI/c1-13-5-7-15(8-6-13)22-21(24)18-17-14(9-10-23(18,2)3)11-16-19(20(17)25-4)27-12-26-16;/h5-8,11,18H,9-10,12H2,1-4H3;1H
• InChIKey: ZVYCPVQPFHPUJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244866
• PubChem CID: 44655551

CALCULATED PROPERTIES

• Acid pKa: 11.903064
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1045698
• LogD (pH = 7.4): -1.1037395
• Log P: -1.1045804
• Molar Refractivity: 115.2024 cm^3
• Polarizability: 39.564636 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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