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6,7-DIMETHOXY-3-METHYL-1-(4-METHYLPHENYL)-N-(4'-BENZYL-5'-METHYLTHIO-1,2,4-TRIAZOL-3'-YL)-ISOQUINOLINIUM-CHLORIDE
SpectraBase Compound ID JDD8GybnBC0
InChI InChI=1S/C29H29N4O2S.ClH/c1-19-11-13-22(14-12-19)27-24-17-26(35-4)25(34-3)16-23(24)15-20(2)33(27)28-30-31-29(36-5)32(28)18-21-9-7-6-8-10-21;/h6-17H,18H2,1-5H3;1H/q+1;/p-1
InChIKey OQNDDGHSSBPVNA-UHFFFAOYSA-M
Mol Weight 533.09 g/mol
Molecular Formula C29H29ClN4O2S
Exact Mass 532.169975 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Eo3oS8cWg3b
Name 6,7-DIMETHOXY-3-METHYL-1-(4-METHYLPHENYL)-N-(4'-BENZYL-5'-METHYLTHIO-1,2,4-TRIAZOL-3'-YL)-ISOQUINOLINIUM-CHLORIDE
Compound Number 16
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C29H29ClN4O2S
InChI InChI=1S/C29H29N4O2S.ClH/c1-19-11-13-22(14-12-19)27-24-17-26(35-4)25(34-3)16-23(24)15-20(2)33(27)28-30-31-29(36-5)32(28)18-21-9-7-6-8-10-21;/h6-17H,18H2,1-5H3;1H/q+1;/p-1
InChIKey OQNDDGHSSBPVNA-UHFFFAOYSA-M
Literature Reference Author I.PRAUDA,I.KOEVESDI,P.TRINKA,J.REITER
Literature Reference Citation J.HETCYCL.CHEM.,38,403(2001)
Literature Reference DOI 10.1002/jhet.5570380215
Molecular Weight 533.088 g/mol
Solvent DMSO-D6
Source File Reference UWLU21188