5-[2-(2,5-dimethylfuran-3-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: 187849
• Molecular Formular: C21H26INO5
• Molecular Mass: 499.33931
• Monoisotopic Mass: 499.08557094
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)c1c(oc(c1)C)C.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)c1cc(oc1C)C)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C21H26NO5.HI/c1-12-8-15(13(2)27-12)17(23)10-16-19-14(6-7-22(16,3)4)9-18-20(21(19)24-5)26-11-25-18;/h8-9,16H,6-7,10-11H2,1-5H3;1H/q+1;/p-1
• InChIKey: VSBKPNXVVIKJOV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2,5-dimethylfuran-3-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-(2,5-dimethylfuran-3-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: 164243759
• PubChem CID: 44654952

CALCULATED PROPERTIES

• Acid pKa: 14.100581
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.673873
• LogD (pH = 7.4): -1.6738728
• Log P: -1.673873
• Molar Refractivity: 113.1381 cm^3
• Polarizability: 38.92101 Å^3
• Polar Surface Area: 57.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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