methyl 5-nitro-2-[4-[2-oxidanylidene-2-[(phenylmethyl)amino]ethyl]piperazin-4-ium-1-yl]benzoate

Systemtic Name: methyl 5-nitro-2-[4-[2-oxidanylidene-2-[(phenylmethyl)amino]ethyl]piperazin-4-ium-1-yl]benzoate Openeye Name: methyl 2-[4-[2-(benzylamino)-2-oxo-ethyl]piperazin-4-ium-1-yl]-5-nitro-benzoate CAS Name: 5-nitro-2-[4-[2-oxo-2-[(phenylmethyl)amino]ethyl]-1-piperazin-4-iumyl]benzoic acid methyl ester IUPAC Name: methyl 2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-5-nitrobenzoate Traditional Name: 2-[4-[2-(benzylamino)-2-keto-ethyl]piperazin-4-ium-1-yl]-5-nitro-benzoic acid methyl ester Formula: C21H25N4O5+ MolecularWeight: 413.447

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N2CC[NH+](CC2)CC(=O)NCC3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N2CC[NH+](CC2)CC(=O)NCC3=CC=CC=C3

InChI

InChI=1S/C21H24N4O5/c1-30-21(27)18-13-17(25(28)29)7-8-19(18)24-11-9-23(10-12-24)15-20(26)22-14-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3,(H,22,26)/p+1