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

• ChemBase ID: 189555
• Molecular Formular: C22H26INO4S
• Molecular Mass: 527.41561
• Monoisotopic Mass: 527.06272732
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)c1ccc(SC)cc1.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)c1ccc(cc1)SC)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C22H26NO4S.HI/c1-23(2)10-9-15-11-19-21(27-13-26-19)22(25-3)20(15)17(23)12-18(24)14-5-7-16(28-4)8-6-14;/h5-8,11,17H,9-10,12-13H2,1-4H3;1H/q+1;/p-1
• InChIKey: IPMRORJYDZNNSX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245465
• PubChem CID: 44656581

CALCULATED PROPERTIES

• Acid pKa: 14.774016
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.585024
• LogD (pH = 7.4): -0.585024
• Log P: -0.585024
• Molar Refractivity: 123.0842 cm^3
• Polarizability: 43.377438 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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