9-[(2E)-3-(2,4-dichlorophenyl)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: 189923
• Molecular Formular: C24H24BrCl2NO6
• Molecular Mass: 573.26046
• Monoisotopic Mass: 571.01640485
• SMILES: c12c(c(c3c(c1OC)OCO3)C(=O)/C=C/c1c(cc(cc1)Cl)Cl)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(cc2Cl)Cl)OCO1.[Br-]
• InChI: InChI=1S/C24H24Cl2NO6.BrH/c1-27(12-20(29)30-2)9-8-16-17(11-27)22(31-3)24-23(32-13-33-24)21(16)19(28)7-5-14-4-6-15(25)10-18(14)26;/h4-7,10H,8-9,11-13H2,1-3H3;1H/q+1;/p-1/b7-5+
• InChIKey: RFTMPUWLSUPCAK-GZOLSCHFSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2E)-3-(2,4-dichlorophenyl)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-dichlorophenyl)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: 164245833
• PubChem CID: 44655231

CALCULATED PROPERTIES

• Acid pKa: 14.321303
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.006802887
• LogD (pH = 7.4): 0.0068030623
• Log P: 0.006802885
• Molar Refractivity: 137.3363 cm^3
• Polarizability: 48.454067 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 (~3:1)
• Classification: Derivatives & analogs of Natural Compounds