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

• ChemBase ID: 189201
• Molecular Formular: C22H27IN2O4
• Molecular Mass: 510.36525
• Monoisotopic Mass: 510.10155535
• SMILES: c12c(c3c(cc2CC[N+](C1C(=O)Nc1c(cccc1C)C)(C)C)OCO3)OC.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(C(=O)Nc1c(C)cccc1C)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C22H26N2O4.HI/c1-13-7-6-8-14(2)18(13)23-22(25)19-17-15(9-10-24(19,3)4)11-16-20(21(17)26-5)28-12-27-16;/h6-8,11,19H,9-10,12H2,1-5H3;1H
• InChIKey: NETUXTWCIJGLTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245111
• PubChem CID: 44658842

CALCULATED PROPERTIES

• Acid pKa: 11.906794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.59114856
• LogD (pH = 7.4): -0.5903253
• Log P: -0.59115905
• Molar Refractivity: 120.2436 cm^3
• Polarizability: 41.328728 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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