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

• ChemBase ID: 192713
• Molecular Formular: C22H26INO5
• Molecular Mass: 511.35001
• Monoisotopic Mass: 511.08557094
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)c1c(OC)cccc1.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)c1ccccc1OC)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C22H26NO5.HI/c1-23(2)10-9-14-11-19-21(28-13-27-19)22(26-4)20(14)16(23)12-17(24)15-7-5-6-8-18(15)25-3;/h5-8,11,16H,9-10,12-13H2,1-4H3;1H/q+1;/p-1
• InChIKey: LKNZJENGGALOJQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248623
• PubChem CID: 44657567

CALCULATED PROPERTIES

• Acid pKa: 14.304091
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3709124
• LogD (pH = 7.4): -1.3709123
• Log P: -1.3709124
• Molar Refractivity: 116.7885 cm^3
• Polarizability: 41.020718 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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