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

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2-(5-hexylsulfanyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isoquinolin-2-ium
SpectraBase Compound ID AkhYjsJzG3W
InChI InChI=1S/C26H29N5O4S/c1-5-6-7-8-13-36-26-27-25(28-29-26)30-17(2)14-19-15-22(34-3)23(35-4)16-21(19)24(30)18-9-11-20(12-10-18)31(32)33/h9-12,14-16H,5-8,13H2,1-4H3
InChIKey SXPKAGVMSDGMFA-UHFFFAOYSA-N
Mol Weight 507.61 g/mol
Molecular Formula C26H29N5O4S
Exact Mass 507.194026 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Jp04cLZov3l
Name 2-(5-hexylsulfanyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isoquinolin-2-ium
Compound Number 8/18
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C26H29N5O4S
InChI InChI=1S/C26H29N5O4S/c1-5-6-7-8-13-36-26-27-25(28-29-26)30-17(2)14-19-15-22(34-3)23(35-4)16-21(19)24(30)18-9-11-20(12-10-18)31(32)33/h9-12,14-16H,5-8,13H2,1-4H3
InChIKey SXPKAGVMSDGMFA-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 507.607 g/mol
Solvent DMSO-D6
Source File Reference UWLU21156