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#3A/7;6,7-DIMETHOXY-3-METHYL-1-(3,4-DICHOLROPHENYL)-2-[5-[3-[4-(3,4-DIMETHYLPHENYL)-PIPERAZIN-1-YL]-PROPYLTHIO]-1,2,4-TRIAZOL-3-YL]-ISOQUINOLINIUM-CHLORIDE

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#3A/7;6,7-DIMETHOXY-3-METHYL-1-(3,4-DICHOLROPHENYL)-2-[5-[3-[4-(3,4-DIMETHYLPHENYL)-PIPERAZIN-1-YL]-PROPYLTHIO]-1,2,4-TRIAZOL-3-YL]-ISOQUINOLINIUM-CHLORIDE
SpectraBase Compound ID 287new2vf0P
InChI InChI=1S/C35H39Cl2N6O2S.ClH/c1-22-7-9-27(17-23(22)2)42-14-12-41(13-15-42)11-6-16-46-35-38-34(39-40-35)43-24(3)18-26-20-31(44-4)32(45-5)21-28(26)33(43)25-8-10-29(36)30(37)19-25;/h7-10,17-21H,6,11-16H2,1-5H3,(H,38,39,40);1H/q+1;/p-1
InChIKey QVKWTFSTZCTRER-UHFFFAOYSA-M
Mol Weight 714.2 g/mol
Molecular Formula C35H39Cl3N6O2S
Exact Mass 712.192079 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5m44c0nF9lK
Name #3A/7;6,7-DIMETHOXY-3-METHYL-1-(3,4-DICHOLROPHENYL)-2-[5-[3-[4-(3,4-DIMETHYLPHENYL)-PIPERAZIN-1-YL]-PROPYLTHIO]-1,2,4-TRIAZOL-3-YL]-ISOQUINOLINIUM-CHLORIDE
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C35H39Cl3N6O2S
InChI InChI=1S/C35H39Cl2N6O2S.ClH/c1-22-7-9-27(17-23(22)2)42-14-12-41(13-15-42)11-6-16-46-35-38-34(39-40-35)43-24(3)18-26-20-31(44-4)32(45-5)21-28(26)33(43)25-8-10-29(36)30(37)19-25;/h7-10,17-21H,6,11-16H2,1-5H3,(H,38,39,40);1H/q+1;/p-1
InChIKey QVKWTFSTZCTRER-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 714.153 g/mol
Solvent CDCl3
Source File Reference UWLU22545