N-[(E)-1-azoniabicyclo[2.2.2]octan-3-ylideneamino]-5-(4-methylsulfonylpiperazin-1-yl)-2-nitro-aniline

Systemtic Name: N-[(E)-1-azoniabicyclo[2.2.2]octan-3-ylideneamino]-5-(4-methylsulfonylpiperazin-1-yl)-2-nitro-aniline Openeye Name: 5-(4-methylsulfonylpiperazin-1-yl)-2-nitro-N-[(E)-quinuclidin-1-ium-3-ylideneamino]aniline CAS Name: N-[(E)-1-azoniabicyclo[2.2.2]octan-3-ylideneamino]-5-(4-methylsulfonyl-1-piperazinyl)-2-nitroaniline IUPAC Name: N-[(E)-1-azoniabicyclo[2.2.2]octan-3-ylideneamino]-5-(4-methylsulfonylpiperazin-1-yl)-2-nitroaniline Traditional Name: [5-(4-mesylpiperazino)-2-nitro-phenyl]-[(E)-quinuclidin-1-ium-3-ylideneamino]amine Formula: C18H27N6O4S+ MolecularWeight: 423.50978

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)N1CCN(CC1)C2=CC(=C(C=C2)[N+](=O)[O-])NN=C3C[NH+]4CCC3CC4

Isomeric SMILES

CS(=O)(=O)N1CCN(CC1)C2=CC(=C(C=C2)[N+](=O)[O-])N/N=C\3/C[NH+]4CCC3CC4

InChI

InChI=1S/C18H26N6O4S/c1-29(27,28)23-10-8-22(9-11-23)15-2-3-18(24(25)26)16(12-15)19-20-17-13-21-6-4-14(17)5-7-21/h2-3,12,14,19H,4-11,13H2,1H3/p+1/b20-17-