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

• ChemBase ID: 190331
• Molecular Formular: C25H28BrNO6
• Molecular Mass: 518.39692
• Monoisotopic Mass: 517.10999962
• SMILES: c12c(c(c3c(c1OC)OCO3)C(=O)/C=C/c1ccc(cc1)C)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(cc2)C)OCO1.[Br-]
• InChI: InChI=1S/C25H28NO6.BrH/c1-16-5-7-17(8-6-16)9-10-20(27)22-18-11-12-26(2,14-21(28)29-3)13-19(18)23(30-4)25-24(22)31-15-32-25;/h5-10H,11-15H2,1-4H3;1H/q+1;/p-1/b10-9+
• InChIKey: ZWJMOUDQOCNUMP-RRABGKBLSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246241
• PubChem CID: 44660298

CALCULATED PROPERTIES

• Acid pKa: 15.21952
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6878651
• LogD (pH = 7.4): -0.6878651
• Log P: -0.6878651
• Molar Refractivity: 132.7679 cm^3
• Polarizability: 46.394867 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: Br-
• Description: 2 Isomers (~6:1)
• Classification: Derivatives & analogs of Natural Compounds