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

• ChemBase ID: 190590
• Molecular Formular: C27H32BrNO9
• Molecular Mass: 594.44828
• Monoisotopic Mass: 593.12604361
• SMILES: c12c(c(c3c(c1OC)OCO3)C(=O)/C=C/c1c(c(c(cc1)OC)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(c(c2OC)OC)OC)OCO1.[Br-]
• InChI: InChI=1S/C27H32NO9.BrH/c1-28(14-21(30)32-3)12-11-17-18(13-28)24(34-5)27-26(36-15-37-27)22(17)19(29)9-7-16-8-10-20(31-2)25(35-6)23(16)33-4;/h7-10H,11-15H2,1-6H3;1H/q+1;/p-1/b9-7+
• InChIKey: HUGHMCWEWSKQKN-BXTVWIJMSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246500
• PubChem CID: 44657652

CALCULATED PROPERTIES

• Acid pKa: 14.123017
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -1.6743003
• LogD (pH = 7.4): -1.6743
• Log P: -1.6743003
• Molar Refractivity: 147.1163 cm^3
• Polarizability: 52.251774 Å^3
• Polar Surface Area: 98.75 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: Br-
• Description: 2 Isomers (~3:1)
• Classification: Derivatives & analogs of Natural Compounds