1-methyl-4-[3-nitro-4-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]phenyl]sulfonyl-piperazin-1-ium

Systemtic Name: 1-methyl-4-[3-nitro-4-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]phenyl]sulfonyl-piperazin-1-ium Openeye Name: 1-methyl-4-[3-nitro-4-[4-(3-pyridylmethyl)piperazin-4-ium-1-yl]phenyl]sulfonyl-piperazin-1-ium CAS Name: 1-methyl-4-[3-nitro-4-[4-(3-pyridinylmethyl)-1-piperazin-4-iumyl]phenyl]sulfonylpiperazin-1-ium IUPAC Name: 1-methyl-4-[3-nitro-4-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]phenyl]sulfonylpiperazin-1-ium Traditional Name: 1-methyl-4-[3-nitro-4-[4-(3-pyridylmethyl)piperazin-4-ium-1-yl]phenyl]sulfonyl-piperazin-1-ium Formula: C21H30N6O4S+2 MolecularWeight: 462.5657

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)N3CC[NH+](CC3)CC4=CN=CC=C4)[N+](=O)[O-]

Isomeric SMILES

C[NH+]1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)N3CC[NH+](CC3)CC4=CN=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H28N6O4S/c1-23-7-13-26(14-8-23)32(30,31)19-4-5-20(21(15-19)27(28)29)25-11-9-24(10-12-25)17-18-3-2-6-22-16-18/h2-6,15-16H,7-14,17H2,1H3/p+2