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4-[4-(2-Nitrobenzylideneamino)piperazino]pyridine-3-sulfonic piperidide

View entire compound with spectra: 2 NMR

4-[4-(2-Nitrobenzylideneamino)piperazino]pyridine-3-sulfonic piperidide
SpectraBase Compound ID CgsGOkCnUlG
InChI InChI=1S/C21H26N6O4S/c28-27(29)19-7-3-2-6-18(19)16-23-25-14-12-24(13-15-25)20-8-9-22-17-21(20)32(30,31)26-10-4-1-5-11-26/h2-3,6-9,16-17H,1,4-5,10-15H2/b23-16+
InChIKey XNJSBQPYHQJUAC-XQNSMLJCSA-N
Mol Weight 458.54 g/mol
Molecular Formula C21H26N6O4S
Exact Mass 458.173625 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CxGCXdCMi1Y
Name 4-[4-(2-Nitrobenzylideneamino)piperazino]pyridine-3-sulfonic piperidide
Comments Computed using HOSE algorithm
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Exact Mass 458.173624511 u
Formula C21H26N6O4S
InChI InChI=1S/C21H26N6O4S/c28-27(29)19-7-3-2-6-18(19)16-23-25-14-12-24(13-15-25)20-8-9-22-17-21(20)32(30,31)26-10-4-1-5-11-26/h2-3,6-9,16-17H,1,4-5,10-15H2/b23-16+
InChIKey XNJSBQPYHQJUAC-XQNSMLJCSA-N
Molecular Weight 458.537 g/mol
SMILES c1(S(N2CCCCC2)(=O)=O)c(N2CCN(CC2)\N=C\c2c(N(=O)=O)cccc2)ccnc1