1-(azepan-1-yl)-2-[4-[2-nitro-4-(phenylcarbonyl)phenyl]piperazin-1-ium-1-yl]ethanone

Systemtic Name: 1-(azepan-1-yl)-2-[4-[2-nitro-4-(phenylcarbonyl)phenyl]piperazin-1-ium-1-yl]ethanone Openeye Name: 1-(azepan-1-yl)-2-[4-(4-benzoyl-2-nitro-phenyl)piperazin-1-ium-1-yl]ethanone CAS Name: 1-(1-azepanyl)-2-[4-(4-benzoyl-2-nitrophenyl)-1-piperazin-1-iumyl]ethanone IUPAC Name: 1-(azepan-1-yl)-2-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-ium-1-yl]ethanone Traditional Name: 1-(azepan-1-yl)-2-[4-(4-benzoyl-2-nitro-phenyl)piperazin-1-ium-1-yl]ethanone Formula: C25H31N4O4+ MolecularWeight: 451.53804

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)C[NH+]2CCN(CC2)C3=C(C=C(C=C3)C(=O)C4=CC=CC=C4)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C(=O)C[NH+]2CCN(CC2)C3=C(C=C(C=C3)C(=O)C4=CC=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C25H30N4O4/c30-24(28-12-6-1-2-7-13-28)19-26-14-16-27(17-15-26)22-11-10-21(18-23(22)29(32)33)25(31)20-8-4-3-5-9-20/h3-5,8-11,18H,1-2,6-7,12-17,19H2/p+1