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

Systemtic Name: methyl 5-nitro-2-[4-[2-oxidanylidene-2-(prop-2-enylamino)ethyl]piperazin-4-ium-1-yl]benzoate Openeye Name: methyl 2-[4-[2-(allylamino)-2-oxo-ethyl]piperazin-4-ium-1-yl]-5-nitro-benzoate CAS Name: 5-nitro-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]-1-piperazin-4-iumyl]benzoic acid methyl ester IUPAC Name: methyl 5-nitro-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-4-ium-1-yl]benzoate Traditional Name: 2-[4-[2-(allylamino)-2-keto-ethyl]piperazin-4-ium-1-yl]-5-nitro-benzoic acid methyl ester Formula: C17H23N4O5+ MolecularWeight: 363.38832

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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)NCC=C

Isomeric SMILES

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

InChI

InChI=1S/C17H22N4O5/c1-3-6-18-16(22)12-19-7-9-20(10-8-19)15-5-4-13(21(24)25)11-14(15)17(23)26-2/h3-5,11H,1,6-10,12H2,2H3,(H,18,22)/p+1