9-[(2E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-4-methoxy-6-(2-methoxy-2-oxoethyl)-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide

• ChemBase ID: 190644
• Molecular Formular: C26H30BrNO8
• Molecular Mass: 564.4223
• Monoisotopic Mass: 563.11547893
• SMILES: c12c(c(c3c(c1OC)OCO3)C(=O)/C=C/c1c(cc(cc1)OC)OC)CC[N+](C2)(CC(=O)OC)C.[Br-]
• Canonical SMILES: COC(=O)C[N+]1(C)CCc2c(C1)c(OC)c1c(c2C(=O)/C=C/c2ccc(cc2OC)OC)OCO1.[Br-]
• InChI: InChI=1S/C26H30NO8.BrH/c1-27(14-22(29)32-4)11-10-18-19(13-27)24(33-5)26-25(34-15-35-26)23(18)20(28)9-7-16-6-8-17(30-2)12-21(16)31-3;/h6-9,12H,10-11,13-15H2,1-5H3;1H/q+1;/p-1/b9-7+
• InChIKey: GBVMCLRBPJYRCL-BXTVWIJMSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-4-methoxy-6-(2-methoxy-2-oxoethyl)-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide
• IUPAC Traditional name: 9-[(2E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-4-methoxy-6-(2-methoxy-2-oxoethyl)-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide

Database IDs

• PubChem SID: 164246554
• PubChem CID: 44658162

CALCULATED PROPERTIES

• Acid pKa: 14.554208
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.516629
• LogD (pH = 7.4): -1.5166289
• Log P: -1.516629
• Molar Refractivity: 140.6531 cm^3
• Polarizability: 49.70697 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: Br-
• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds