9-[(2E)-3-(3-fluorophenyl)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: 190105
• Molecular Formular: C24H25BrFNO6
• Molecular Mass: 522.3608032
• Monoisotopic Mass: 521.08492775
• SMILES: c12c(c(c3c(c1OC)OCO3)C(=O)/C=C/c1cc(F)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)F)OCO1.[Br-]
• InChI: InChI=1S/C24H25FNO6.BrH/c1-26(13-20(28)29-2)10-9-17-18(12-26)22(30-3)24-23(31-14-32-24)21(17)19(27)8-7-15-5-4-6-16(25)11-15;/h4-8,11H,9-10,12-14H2,1-3H3;1H/q+1;/p-1/b8-7+
• InChIKey: ZKHYAPMBLMDLLP-USRGLUTNSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2E)-3-(3-fluorophenyl)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-(3-fluorophenyl)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: 164246015
• PubChem CID: 44658944

CALCULATED PROPERTIES

• Acid pKa: 14.614838
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0585846
• LogD (pH = 7.4): -1.0585845
• Log P: -1.0585846
• Molar Refractivity: 127.9431 cm^3
• Polarizability: 44.34248 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