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

• ChemBase ID: 199184
• Molecular Formular: C23H28INO5
• Molecular Mass: 525.37659
• Monoisotopic Mass: 525.101221
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)Cc1c(OC)cccc1.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)Cc1ccccc1OC)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C23H28NO5.HI/c1-24(2)10-9-16-12-20-22(29-14-28-20)23(27-4)21(16)18(24)13-17(25)11-15-7-5-6-8-19(15)26-3;/h5-8,12,18H,9-11,13-14H2,1-4H3;1H/q+1;/p-1
• InChIKey: KUPWLGXNOIMCPM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255094
• PubChem CID: 44667649

CALCULATED PROPERTIES

• Acid pKa: 14.279479
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9611861
• LogD (pH = 7.4): -0.96118605
• Log P: -0.9611861
• Molar Refractivity: 121.2444 cm^3
• Polarizability: 42.876186 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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