5-[2-(2H-1,3-benzodioxol-5-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: 187885
• Molecular Formular: C22H24INO6
• Molecular Mass: 525.33353
• Monoisotopic Mass: 525.06483549
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)c1cc2c(OCO2)cc1.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)c1ccc3c(c1)OCO3)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C22H24NO6.HI/c1-23(2)7-6-14-9-19-21(29-12-28-19)22(25-3)20(14)15(23)10-16(24)13-4-5-17-18(8-13)27-11-26-17;/h4-5,8-9,15H,6-7,10-12H2,1-3H3;1H/q+1;/p-1
• InChIKey: PIOHZFAYKHUAKF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2H-1,3-benzodioxol-5-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-(2H-1,3-benzodioxol-5-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: 164243795
• PubChem CID: 44655954

CALCULATED PROPERTIES

• Acid pKa: 14.775576
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.5900077
• LogD (pH = 7.4): -1.5900077
• Log P: -1.5900077
• Molar Refractivity: 116.0922 cm^3
• Polarizability: 40.9937 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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