1-methyl-4-[5-nitro-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]phenyl]sulfonyl-piperazin-1-ium

Systemtic Name: 1-methyl-4-[5-nitro-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]phenyl]sulfonyl-piperazin-1-ium Openeye Name: 1-[2-(4-benzylpiperazin-4-ium-1-yl)-5-nitro-phenyl]sulfonyl-4-methyl-piperazin-4-ium CAS Name: 1-methyl-4-[5-nitro-2-[4-(phenylmethyl)-1-piperazin-4-iumyl]phenyl]sulfonylpiperazin-1-ium IUPAC Name: 1-[2-(4-benzylpiperazin-4-ium-1-yl)-5-nitrophenyl]sulfonyl-4-methylpiperazin-4-ium Traditional Name: 1-[2-(4-benzylpiperazin-4-ium-1-yl)-5-nitro-phenyl]sulfonyl-4-methyl-piperazin-4-ium Formula: C22H31N5O4S+2 MolecularWeight: 461.57764

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H29N5O4S/c1-23-9-15-26(16-10-23)32(30,31)22-17-20(27(28)29)7-8-21(22)25-13-11-24(12-14-25)18-19-5-3-2-4-6-19/h2-8,17H,9-16,18H2,1H3/p+2