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3-METHYL-6,7-DIMETHOXY-1-(4-CHLOROPHENYL)-N-(4'-BENZYL-4',5'-DIHYDRO-1'H-1,2,4-TRIAZOL-5'-THIONE-3'-YL)-ISOQUINOLINIUM-CHLORIDE

View entire compound with spectra: 1 NMR

3-METHYL-6,7-DIMETHOXY-1-(4-CHLOROPHENYL)-N-(4'-BENZYL-4',5'-DIHYDRO-1'H-1,2,4-TRIAZOL-5'-THIONE-3'-YL)-ISOQUINOLINIUM-CHLORIDE
SpectraBase Compound ID AHzo1qk1L3i
InChI InChI=1S/C27H23ClN4O2S.ClH/c1-17-13-20-14-23(33-2)24(34-3)15-22(20)25(19-9-11-21(28)12-10-19)32(17)26-29-30-27(35)31(26)16-18-7-5-4-6-8-18;/h4-15H,16H2,1-3H3;1H
InChIKey BPYPKWQCXKLBML-UHFFFAOYSA-N
Mol Weight 539.48 g/mol
Molecular Formula C27H24Cl2N4O2S
Exact Mass 538.099703 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9RpXouUlmmC
Name 3-METHYL-6,7-DIMETHOXY-1-(4-CHLOROPHENYL)-N-(4'-BENZYL-4',5'-DIHYDRO-1'H-1,2,4-TRIAZOL-5'-THIONE-3'-YL)-ISOQUINOLINIUM-CHLORIDE
Compound Number 9
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C27H24Cl2N4O2S
InChI InChI=1S/C27H23ClN4O2S.ClH/c1-17-13-20-14-23(33-2)24(34-3)15-22(20)25(19-9-11-21(28)12-10-19)32(17)26-29-30-27(35)31(26)16-18-7-5-4-6-8-18;/h4-15H,16H2,1-3H3;1H
InChIKey BPYPKWQCXKLBML-UHFFFAOYSA-N
Literature Reference Author I.PRAUDA,J.REITER
Literature Reference Citation J.HETCYCL.CHEM.,40,1041(2003)
Literature Reference DOI 10.1002/jhet.5570400612
Molecular Weight 539.479 g/mol
Solvent CDCl3:CF3CO2D
Source File Reference UWMS22946