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

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2-[5-(hexylthio)-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]-6,7-dimethoxy-1-(4-methoxyphenyl)-3-methyl-isoquinolin-2-ium
SpectraBase Compound ID 1jss8pgBcE7
InChI InChI=1S/C27H32N4O3S/c1-6-7-8-9-14-35-27-28-26(29-30-27)31-18(2)15-20-16-23(33-4)24(34-5)17-22(20)25(31)19-10-12-21(32-3)13-11-19/h10-13,15-17H,6-9,14H2,1-5H3
InChIKey FHZDWKLSLULDOB-UHFFFAOYSA-N
Mol Weight 492.6 g/mol
Molecular Formula C27H32N4O3S
Exact Mass 492.219512 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FLIit0otqH2
Name 2-[5-(hexylthio)-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]-6,7-dimethoxy-1-(4-methoxyphenyl)-3-methyl-isoquinolin-2-ium
Compound Number 8/17
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C27H32N4O3S
InChI InChI=1S/C27H32N4O3S/c1-6-7-8-9-14-35-27-28-26(29-30-27)31-18(2)15-20-16-23(33-4)24(34-5)17-22(20)25(31)19-10-12-21(32-3)13-11-19/h10-13,15-17H,6-9,14H2,1-5H3
InChIKey FHZDWKLSLULDOB-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 492.636 g/mol
Solvent DMSO-D6
Source File Reference UWLU21155