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

• ChemBase ID: 192167
• Molecular Formular: C24H30INO5
• Molecular Mass: 539.40317
• Monoisotopic Mass: 539.11687107
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)CCc1ccc(cc1)OC.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)CCc1ccc(cc1)OC)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C24H30NO5.HI/c1-25(2)12-11-17-13-21-23(30-15-29-21)24(28-4)22(17)20(25)14-18(26)8-5-16-6-9-19(27-3)10-7-16;/h6-7,9-10,13,20H,5,8,11-12,14-15H2,1-4H3;1H/q+1;/p-1
• InChIKey: HTQVWWVMQIISCH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248077
• PubChem CID: 44657887

CALCULATED PROPERTIES

• Acid pKa: 17.208717
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5166175
• LogD (pH = 7.4): -0.5166175
• Log P: -0.5166175
• Molar Refractivity: 125.8454 cm^3
• Polarizability: 44.716225 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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