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1-(3-chlorophenyl)-6,7-dimethoxy-3-methyl-2-(5-methylsulfanyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)isoquinolin-2-ium

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1-(3-chlorophenyl)-6,7-dimethoxy-3-methyl-2-(5-methylsulfanyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)isoquinolin-2-ium
SpectraBase Compound ID HsKtCNSzLrW
InChI InChI=1S/C21H19ClN4O2S/c1-12-8-14-10-17(27-2)18(28-3)11-16(14)19(13-6-5-7-15(22)9-13)26(12)20-23-21(29-4)25-24-20/h5-11H,1-4H3
InChIKey BVVANAGFQATWJX-UHFFFAOYSA-N
Mol Weight 426.92 g/mol
Molecular Formula C21H19ClN4O2S
Exact Mass 426.091725 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CGboypTfOF1
Name 1-(3-chlorophenyl)-6,7-dimethoxy-3-methyl-2-(5-methylsulfanyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)isoquinolin-2-ium
Compound Number 8/9
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C21H19ClN4O2S
InChI InChI=1S/C21H19ClN4O2S/c1-12-8-14-10-17(27-2)18(28-3)11-16(14)19(13-6-5-7-15(22)9-13)26(12)20-23-21(29-4)25-24-20/h5-11H,1-4H3
InChIKey BVVANAGFQATWJX-UHFFFAOYSA-N
Literature Reference Author I.PRAUDA,I.KOEVESDI,P.TRINKA,J.REITER
Literature Reference Citation J.HETCYCL.CHEM.,38,403(2001)
Literature Reference DOI 10.1002/jhet.5570380215
Molecular Weight 426.920 g/mol
Solvent DMSO-D6
Source File Reference UWLU21145