5-[2-(2,3-dihydro-1,4-benzodioxin-6-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: 189546
• Molecular Formular: C23H26INO6
• Molecular Mass: 539.36011
• Monoisotopic Mass: 539.08048556
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)c1cc2c(OCCO2)cc1.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)c1ccc3c(c1)OCCO3)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C23H26NO6.HI/c1-24(2)7-6-15-11-20-22(30-13-29-20)23(26-3)21(15)16(24)12-17(25)14-4-5-18-19(10-14)28-9-8-27-18;/h4-5,10-11,16H,6-9,12-13H2,1-3H3;1H/q+1;/p-1
• InChIKey: JWELIECYPMKZFD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2,3-dihydro-1,4-benzodioxin-6-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-(2,3-dihydro-1,4-benzodioxin-6-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: 164245456
• PubChem CID: 44659673

CALCULATED PROPERTIES

• Acid pKa: 14.810956
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.7001086
• LogD (pH = 7.4): -1.7001086
• Log P: -1.7001086
• Molar Refractivity: 121.2827 cm^3
• Polarizability: 42.831093 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