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

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1-(4-chlorophenyl)-2-[5-(ethylthio)-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]-6,7-dimethoxy-3-methyl-isoquinolin-2-ium
SpectraBase Compound ID JMxqs1md8NU
InChI InChI=1S/C22H21ClN4O2S/c1-5-30-22-24-21(25-26-22)27-13(2)10-15-11-18(28-3)19(29-4)12-17(15)20(27)14-6-8-16(23)9-7-14/h6-12H,5H2,1-4H3
InChIKey LFGVNZTVDYPWQA-UHFFFAOYSA-N
Mol Weight 440.95 g/mol
Molecular Formula C22H21ClN4O2S
Exact Mass 440.107375 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JGjHeE0VwAn
Name 1-(4-chlorophenyl)-2-[5-(ethylthio)-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]-6,7-dimethoxy-3-methyl-isoquinolin-2-ium
Compound Number 8/16
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C22H21ClN4O2S
InChI InChI=1S/C22H21ClN4O2S/c1-5-30-22-24-21(25-26-22)27-13(2)10-15-11-18(28-3)19(29-4)12-17(15)20(27)14-6-8-16(23)9-7-14/h6-12H,5H2,1-4H3
InChIKey LFGVNZTVDYPWQA-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 440.947 g/mol
Solvent DMSO-D6
Source File Reference UWLU21154