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3-METHYL-6,7-DIMETHOXY-1-(4-ISOPROPYLPHENYL)-N-(5'-MERCAPTO-1'H-1,2,4-TRIAZOL-3'-YL)-ISOQUINOLINIUM-CHLORIDE
SpectraBase Compound ID 892xlWaHOCk
InChI InChI=1S/C23H24N4O2S.ClH/c1-13(2)15-6-8-16(9-7-15)21-18-12-20(29-5)19(28-4)11-17(18)10-14(3)27(21)22-24-23(30)26-25-22;/h6-13H,1-5H3,(H-,24,25,26,30);1H
InChIKey NWWHTMINZKWFPA-UHFFFAOYSA-N
Mol Weight 456.99 g/mol
Molecular Formula C23H25ClN4O2S
Exact Mass 456.138675 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Esv7enNod9E
Name 3-METHYL-6,7-DIMETHOXY-1-(4-ISOPROPYLPHENYL)-N-(5'-MERCAPTO-1'H-1,2,4-TRIAZOL-3'-YL)-ISOQUINOLINIUM-CHLORIDE
Compound Number 6/2
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C23H25ClN4O2S
InChI InChI=1S/C23H24N4O2S.ClH/c1-13(2)15-6-8-16(9-7-15)21-18-12-20(29-5)19(28-4)11-17(18)10-14(3)27(21)22-24-23(30)26-25-22;/h6-13H,1-5H3,(H-,24,25,26,30);1H
InChIKey NWWHTMINZKWFPA-UHFFFAOYSA-N
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 456.990 g/mol
Solvent DMSO-D6
Source File Reference UWMS22937