1-[3-nitro-4-[2-[4-(phenylmethyl)piperazine-1,4-diium-1-yl]ethylamino]phenyl]ethanone

Systemtic Name: 1-[3-nitro-4-[2-[4-(phenylmethyl)piperazine-1,4-diium-1-yl]ethylamino]phenyl]ethanone Openeye Name: 1-[4-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethylamino]-3-nitro-phenyl]ethanone CAS Name: 1-[3-nitro-4-[2-[4-(phenylmethyl)-1-piperazine-1,4-diiumyl]ethylamino]phenyl]ethanone IUPAC Name: 1-[4-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethylamino]-3-nitrophenyl]ethanone Traditional Name: 1-[4-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethylamino]-3-nitro-phenyl]ethanone Formula: C21H28N4O3+2 MolecularWeight: 384.47202

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26N4O3/c1-17(26)19-7-8-20(21(15-19)25(27)28)22-9-10-23-11-13-24(14-12-23)16-18-5-3-2-4-6-18/h2-8,15,22H,9-14,16H2,1H3/p+2