5-[(3E)-4-(furan-2-yl)-2-oxobut-3-en-1-yl]-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase ID: 190295
• Molecular Formular: C21H24INO5
• Molecular Mass: 497.32343
• Monoisotopic Mass: 497.06992087
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)/C=C/c1occc1.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)/C=C/c1ccco1)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C21H24NO5.HI/c1-22(2)9-8-14-11-18-20(27-13-26-18)21(24-3)19(14)17(22)12-15(23)6-7-16-5-4-10-25-16;/h4-7,10-11,17H,8-9,12-13H2,1-3H3;1H/q+1;/p-1/b7-6+
• InChIKey: FLWYYMYNEOLMRZ-UHDJGPCESA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246205
• PubChem CID: 44659609

CALCULATED PROPERTIES

• Acid pKa: 17.234003
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2181761
• LogD (pH = 7.4): -1.2181761
• Log P: -1.2181761
• Molar Refractivity: 112.8664 cm^3
• Polarizability: 38.91321 Å^3
• Polar Surface Area: 57.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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