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

• ChemBase ID: 189898
• Molecular Formular: C24H25BrN2O8
• Molecular Mass: 549.3679
• Monoisotopic Mass: 548.07942777
• SMILES: c12c(c(c3c(c1OC)OCO3)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)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)[N+](=O)[O-])OCO1.[Br-]
• InChI: InChI=1S/C24H25N2O8.BrH/c1-26(13-20(28)31-2)11-10-17-18(12-26)22(32-3)24-23(33-14-34-24)21(17)19(27)9-6-15-4-7-16(8-5-15)25(29)30;/h4-9H,10-14H2,1-3H3;1H/q+1;/p-1/b9-6+
• InChIKey: JBSXZIGWTGSRMF-MLBSPLJJSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245808
• PubChem CID: 44654786

CALCULATED PROPERTIES

• Acid pKa: 15.003431
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.2613022
• LogD (pH = 7.4): -1.2613022
• Log P: -1.2613022
• Molar Refractivity: 135.0514 cm^3
• Polarizability: 46.57218 Å^3
• Polar Surface Area: 116.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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