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

Systemtic Name: 4-nitro-2-[[2-[4-[2-oxidanylidene-2-(prop-2-enylamino)ethyl]piperazin-4-ium-1-yl]ethanoylamino]methyl]phenolate Openeye Name: 2-[[[2-[4-[2-(allylamino)-2-oxo-ethyl]piperazin-4-ium-1-yl]acetyl]amino]methyl]-4-nitro-phenolate CAS Name: 4-nitro-2-[[[1-oxo-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]-1-piperazin-4-iumyl]ethyl]amino]methyl]phenolate IUPAC Name: 4-nitro-2-[[[2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-4-ium-1-yl]acetyl]amino]methyl]phenolate Traditional Name: 2-[[[2-[4-[2-(allylamino)-2-keto-ethyl]piperazin-4-ium-1-yl]acetyl]amino]methyl]-4-nitro-phenolate Formula: C18H25N5O5 MolecularWeight: 391.4216

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Descriptors Computed from Structure

Canonical SMILES:

C=CCNC(=O)C[NH+]1CCN(CC1)CC(=O)NCC2=C(C=CC(=C2)[N+](=O)[O-])[O-]

Isomeric SMILES

C=CCNC(=O)C[NH+]1CCN(CC1)CC(=O)NCC2=C(C=CC(=C2)[N+](=O)[O-])[O-]

InChI

InChI=1S/C18H25N5O5/c1-2-5-19-17(25)12-21-6-8-22(9-7-21)13-18(26)20-11-14-10-15(23(27)28)3-4-16(14)24/h2-4,10,24H,1,5-9,11-13H2,(H,19,25)(H,20,26)