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

Systemtic Name: [2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 4-(dimethylamino)-3-nitro-benzoate Openeye Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 4-(dimethylamino)-3-nitro-benzoate CAS Name: 4-(dimethylamino)-3-nitrobenzoic 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-(dimethylamino)-3-nitrobenzoate Traditional Name: 4-(dimethylamino)-3-nitro-benzoic acid [2-keto-2-(4-pyridin-1-ium-2-ylpiperazino)ethyl] ester Formula: C20H24N5O5+ MolecularWeight: 414.43506

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=C(C=C(C=C1)C(=O)OCC(=O)N2CCN(CC2)C3=CC=CC=[NH+]3)[N+](=O)[O-]

Isomeric SMILES

CN(C)C1=C(C=C(C=C1)C(=O)OCC(=O)N2CCN(CC2)C3=CC=CC=[NH+]3)[N+](=O)[O-]

InChI

InChI=1S/C20H23N5O5/c1-22(2)16-7-6-15(13-17(16)25(28)29)20(27)30-14-19(26)24-11-9-23(10-12-24)18-5-3-4-8-21-18/h3-8,13H,9-12,14H2,1-2H3/p+1