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

• ChemBase ID: 190379
• Molecular Formular: C21H25IN2O5
• Molecular Mass: 512.33807
• Monoisotopic Mass: 512.08081991
• SMILES: c12c(c3c(cc2CC[N+](C1C(=O)Nc1ccc(cc1)OC)(C)C)OCO3)OC.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(C(=O)Nc1ccc(cc1)OC)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C21H24N2O5.HI/c1-23(2)10-9-13-11-16-19(28-12-27-16)20(26-4)17(13)18(23)21(24)22-14-5-7-15(25-3)8-6-14;/h5-8,11,18H,9-10,12H2,1-4H3;1H
• InChIKey: VXKWEDCWNUOUIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246289
• PubChem CID: 44660159

CALCULATED PROPERTIES

• Acid pKa: 12.049769
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7756655
• LogD (pH = 7.4): -1.775073
• Log P: -1.7756732
• Molar Refractivity: 116.6244 cm^3
• Polarizability: 40.334076 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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