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

• ChemBase ID: 189667
• Molecular Formular: C24H28INO5
• Molecular Mass: 537.38729
• Monoisotopic Mass: 537.101221
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)/C=C/c1ccc(cc1)OC.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)/C=C/c1ccc(cc1)OC)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C24H28NO5.HI/c1-25(2)12-11-17-13-21-23(30-15-29-21)24(28-4)22(17)20(25)14-18(26)8-5-16-6-9-19(27-3)10-7-16;/h5-10,13,20H,11-12,14-15H2,1-4H3;1H/q+1;/p-1/b8-5+
• InChIKey: GTYJKYYDFYIKGD-HAAWTFQLSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245577
• PubChem CID: 44654921

CALCULATED PROPERTIES

• Acid pKa: 17.303915
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.436094
• LogD (pH = 7.4): -0.436094
• Log P: -0.436094
• Molar Refractivity: 126.9387 cm^3
• Polarizability: 44.545208 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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