3-nitro-4-[2-[4-(phenylmethyl)piperazine-1,4-diium-1-yl]ethylamino]-N-propan-2-yl-benzenesulfonamide

Systemtic Name: 3-nitro-4-[2-[4-(phenylmethyl)piperazine-1,4-diium-1-yl]ethylamino]-N-propan-2-yl-benzenesulfonamide Openeye Name: 4-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethylamino]-N-isopropyl-3-nitro-benzenesulfonamide CAS Name: 3-nitro-4-[2-[4-(phenylmethyl)-1-piperazine-1,4-diiumyl]ethylamino]-N-propan-2-ylbenzenesulfonamide IUPAC Name: 4-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide Traditional Name: 4-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethylamino]-N-isopropyl-3-nitro-benzenesulfonamide Formula: C22H33N5O4S+2 MolecularWeight: 463.59352

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)NS(=O)(=O)C1=CC(=C(C=C1)NCC[NH+]2CC[NH+](CC2)CC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CC(C)NS(=O)(=O)C1=CC(=C(C=C1)NCC[NH+]2CC[NH+](CC2)CC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C22H31N5O4S/c1-18(2)24-32(30,31)20-8-9-21(22(16-20)27(28)29)23-10-11-25-12-14-26(15-13-25)17-19-6-4-3-5-7-19/h3-9,16,18,23-24H,10-15,17H2,1-2H3/p+2