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

• ChemBase ID: 187820
• Molecular Formular: C22H32INO5
• Molecular Mass: 517.39765
• Monoisotopic Mass: 517.13252113
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)C1CC(OCC1)(C)C.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)C1CCOC(C1)(C)C)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C22H32NO5.HI/c1-22(2)12-15(7-9-28-22)17(24)11-16-19-14(6-8-23(16,3)4)10-18-20(21(19)25-5)27-13-26-18;/h10,15-16H,6-9,11-13H2,1-5H3;1H/q+1;/p-1
• InChIKey: BAPUHJCNXBSIGF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243730
• PubChem CID: 44654606

CALCULATED PROPERTIES

• Acid pKa: 16.790804
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5196972
• LogD (pH = 7.4): -1.5196972
• Log P: -1.5196972
• Molar Refractivity: 117.867 cm^3
• Polarizability: 41.79086 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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