2-(3-nitro-4-piperazin-4-ium-1-yl-phenyl)carbonylbenzoate

Systemtic Name: 2-(3-nitro-4-piperazin-4-ium-1-yl-phenyl)carbonylbenzoate Openeye Name: 2-(3-nitro-4-piperazin-4-ium-1-yl-benzoyl)benzoate CAS Name: 2-[[3-nitro-4-(1-piperazin-4-iumyl)phenyl]-oxomethyl]benzoate IUPAC Name: 2-(3-nitro-4-piperazin-4-ium-1-ylbenzoyl)benzoate Traditional Name: 2-(3-nitro-4-piperazin-4-ium-1-yl-benzoyl)benzoate Formula: C18H17N3O5 MolecularWeight: 355.34468

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH2+]1)C2=C(C=C(C=C2)C(=O)C3=CC=CC=C3C(=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH2+]1)C2=C(C=C(C=C2)C(=O)C3=CC=CC=C3C(=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C18H17N3O5/c22-17(13-3-1-2-4-14(13)18(23)24)12-5-6-15(16(11-12)21(25)26)20-9-7-19-8-10-20/h1-6,11,19H,7-10H2,(H,23,24)