1-methylsulfonyl-4-[4-nitro-3-[4-(phenylmethyl)piperazin-4-ium-1-yl]phenyl]piperazine

Systemtic Name: 1-methylsulfonyl-4-[4-nitro-3-[4-(phenylmethyl)piperazin-4-ium-1-yl]phenyl]piperazine Openeye Name: 1-[3-(4-benzylpiperazin-4-ium-1-yl)-4-nitro-phenyl]-4-methylsulfonyl-piperazine CAS Name: 1-methylsulfonyl-4-[4-nitro-3-[4-(phenylmethyl)-1-piperazin-4-iumyl]phenyl]piperazine IUPAC Name: 1-[3-(4-benzylpiperazin-4-ium-1-yl)-4-nitrophenyl]-4-methylsulfonylpiperazine Traditional Name: 1-[3-(4-benzylpiperazin-4-ium-1-yl)-4-nitro-phenyl]-4-mesyl-piperazine Formula: C22H30N5O4S+ MolecularWeight: 460.5697

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)N1CCN(CC1)C2=CC(=C(C=C2)[N+](=O)[O-])N3CC[NH+](CC3)CC4=CC=CC=C4

Isomeric SMILES

CS(=O)(=O)N1CCN(CC1)C2=CC(=C(C=C2)[N+](=O)[O-])N3CC[NH+](CC3)CC4=CC=CC=C4

InChI

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