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

• ChemBase ID: 190510
• Molecular Formular: C25H28BrNO7
• Molecular Mass: 534.39632
• Monoisotopic Mass: 533.10491424
• SMILES: c12c(c(c3c(c1OC)OCO3)C(=O)/C=C/c1cc(OC)ccc1)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/c2cccc(c2)OC)OCO1.[Br-]
• InChI: InChI=1S/C25H28NO7.BrH/c1-26(14-21(28)30-3)11-10-18-19(13-26)23(31-4)25-24(32-15-33-25)22(18)20(27)9-8-16-6-5-7-17(12-16)29-2;/h5-9,12H,10-11,13-15H2,1-4H3;1H/q+1;/p-1/b9-8+
• InChIKey: ZMTKBSGFWRMOKW-HRNDJLQDSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246420
• PubChem CID: 44657168

CALCULATED PROPERTIES

• Acid pKa: 14.735901
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.3589578
• LogD (pH = 7.4): -1.3589576
• Log P: -1.3589578
• Molar Refractivity: 134.1899 cm^3
• Polarizability: 47.167892 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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