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6,7-DIMETHOXY-3-METHYL-1-(4-METHYLPHENYL)-2-[5-[3-[4-(2-PYRIMIDINYL)-PIPERAZIN-1-YL]-PROPYLTHIO]-1,2,4-TRIAZOL-3-YL]-ISOQUINOLINIUM-CHLORIDE

View entire compound with spectra: 1 NMR

6,7-DIMETHOXY-3-METHYL-1-(4-METHYLPHENYL)-2-[5-[3-[4-(2-PYRIMIDINYL)-PIPERAZIN-1-YL]-PROPYLTHIO]-1,2,4-TRIAZOL-3-YL]-ISOQUINOLINIUM-CHLORIDE
SpectraBase Compound ID 89ANrf5DnFl
InChI InChI=1S/C32H37N8O2S.ClH/c1-22-7-9-24(10-8-22)29-26-21-28(42-4)27(41-3)20-25(26)19-23(2)40(29)31-35-32(37-36-31)43-18-6-13-38-14-16-39(17-15-38)30-33-11-5-12-34-30;/h5,7-12,19-21H,6,13-18H2,1-4H3,(H,35,36,37);1H/q+1;/p-1
InChIKey LQGXZNAIIWNQSK-UHFFFAOYSA-M
Mol Weight 633.2 g/mol
Molecular Formula C32H37ClN8O2S
Exact Mass 632.244871 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID C7ieS7xkoQA
Name 6,7-DIMETHOXY-3-METHYL-1-(4-METHYLPHENYL)-2-[5-[3-[4-(2-PYRIMIDINYL)-PIPERAZIN-1-YL]-PROPYLTHIO]-1,2,4-TRIAZOL-3-YL]-ISOQUINOLINIUM-CHLORIDE
Compound Number 3A/5
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C32H37ClN8O2S
InChI InChI=1S/C32H37N8O2S.ClH/c1-22-7-9-24(10-8-22)29-26-21-28(42-4)27(41-3)20-25(26)19-23(2)40(29)31-35-32(37-36-31)43-18-6-13-38-14-16-39(17-15-38)30-33-11-5-12-34-30;/h5,7-12,19-21H,6,13-18H2,1-4H3,(H,35,36,37);1H/q+1;/p-1
InChIKey LQGXZNAIIWNQSK-UHFFFAOYSA-M
Literature Reference Author I.PRAUDA,M.T.LAURITZ,J.REITER
Literature Reference Citation J.HETCYCL.CHEM.,41,915(2004)
Literature Reference DOI 10.1002/jhet.5570410611
Molecular Weight 633.211 g/mol
Solvent CDCl3
Source File Reference UWLU22543