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

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#3A/4;6,7-DIMETHOXY-3-METHYL-1-[4-(2-PROPYLPHENYL)]-2-[5-[3-[4-(3-CHLOROPHENYL)-PIPERAZIN-1-YL]-PROPYLTHIO]-1,2,4-TRIAZOL-3-YL]-ISOQUINOLINIUM-CHLORIDE
SpectraBase Compound ID JsnCujdiWiS
InChI InChI=1S/C36H42ClN6O2S.ClH/c1-24(2)26-10-12-27(13-11-26)34-31-23-33(45-5)32(44-4)21-28(31)20-25(3)43(34)35-38-36(40-39-35)46-19-7-14-41-15-17-42(18-16-41)30-9-6-8-29(37)22-30;/h6,8-13,20-24H,7,14-19H2,1-5H3,(H,38,39,40);1H/q+1;/p-1
InChIKey XJHRNHPDEITMPM-UHFFFAOYSA-M
Mol Weight 693.7 g/mol
Molecular Formula C36H42Cl2N6O2S
Exact Mass 692.246701 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GQuqPwbtFQj
Name #3A/4;6,7-DIMETHOXY-3-METHYL-1-[4-(2-PROPYLPHENYL)]-2-[5-[3-[4-(3-CHLOROPHENYL)-PIPERAZIN-1-YL]-PROPYLTHIO]-1,2,4-TRIAZOL-3-YL]-ISOQUINOLINIUM-CHLORIDE
Copyright Copyright © 2016-2025 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C36H42Cl2N6O2S
InChI InChI=1S/C36H42ClN6O2S.ClH/c1-24(2)26-10-12-27(13-11-26)34-31-23-33(45-5)32(44-4)21-28(31)20-25(3)43(34)35-38-36(40-39-35)46-19-7-14-41-15-17-42(18-16-41)30-9-6-8-29(37)22-30;/h6,8-13,20-24H,7,14-19H2,1-5H3,(H,38,39,40);1H/q+1;/p-1
InChIKey XJHRNHPDEITMPM-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 693.734 g/mol
Solvent CDCl3
Source File Reference UWLU22542