[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 3-nitro-4-[(phenylmethyl)amino]benzoate

Systemtic Name: [2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 3-nitro-4-[(phenylmethyl)amino]benzoate Openeye Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 4-(benzylamino)-3-nitro-benzoate CAS Name: 3-nitro-4-[(phenylmethyl)amino]benzoic acid [2-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazinyl]ethyl] ester IUPAC Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 4-(benzylamino)-3-nitrobenzoate Traditional Name: 4-(benzylamino)-3-nitro-benzoic acid [2-keto-2-(4-pyridin-1-ium-2-ylpiperazino)ethyl] ester Formula: C25H26N5O5+ MolecularWeight: 476.50444

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=CC=CC=[NH+]2)C(=O)COC(=O)C3=CC(=C(C=C3)NCC4=CC=CC=C4)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCN1C2=CC=CC=[NH+]2)C(=O)COC(=O)C3=CC(=C(C=C3)NCC4=CC=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C25H25N5O5/c31-24(29-14-12-28(13-15-29)23-8-4-5-11-26-23)18-35-25(32)20-9-10-21(22(16-20)30(33)34)27-17-19-6-2-1-3-7-19/h1-11,16,27H,12-15,17-18H2/p+1