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BIS-[3-[6,7-DIMETHOXY-3-METHYL-1-(4-METHOXYPHENYL)-ISOQUINOLINIUM-2-YL]-1,2,4-TRIAZOLE-5-YLTHIO]-METHANE-DIBROMIDE
SpectraBase Compound ID 325qbsCJpsC
InChI InChI=1S/C43H42N8O6S2.2BrH/c1-24-17-28-19-34(54-5)36(56-7)21-32(28)38(26-9-13-30(52-3)14-10-26)50(24)40-44-42(48-46-40)58-23-59-43-45-41(47-49-43)51-25(2)18-29-20-35(55-6)37(57-8)22-33(29)39(51)27-11-15-31(53-4)16-12-27;;/h9-22H,23H2,1-8H3,(H,44,46,48)(H,45,47,49);2*1H/q+2;;/p-2
InChIKey NAPYNVJLMIPREW-UHFFFAOYSA-L
Mol Weight 990.787 g/mol
Molecular Formula C43H42Br2N8O6S2
Exact Mass 988.103549 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9bop98mtrfA
Name BIS-[3-[6,7-DIMETHOXY-3-METHYL-1-(4-METHOXYPHENYL)-ISOQUINOLINIUM-2-YL]-1,2,4-TRIAZOLE-5-YLTHIO]-METHANE-DIBROMIDE
Compound Number 11/1
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C43H42Br2N8O6S2
InChI InChI=1S/C43H42N8O6S2.2BrH/c1-24-17-28-19-34(54-5)36(56-7)21-32(28)38(26-9-13-30(52-3)14-10-26)50(24)40-44-42(48-46-40)58-23-59-43-45-41(47-49-43)51-25(2)18-29-20-35(55-6)37(57-8)22-33(29)39(51)27-11-15-31(53-4)16-12-27;;/h9-22H,23H2,1-8H3,(H,44,46,48)(H,45,47,49);2*1H/q+2;;/p-2
InChIKey NAPYNVJLMIPREW-UHFFFAOYSA-L
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 990.784 g/mol
Solvent CDCl3
Source File Reference UWMS22947