4-nitro-2-[[2-[4-(thiophen-3-ylmethyl)piperazin-1-ium-1-yl]ethanoylamino]methyl]phenolate

Systemtic Name: 4-nitro-2-[[2-[4-(thiophen-3-ylmethyl)piperazin-1-ium-1-yl]ethanoylamino]methyl]phenolate Openeye Name: 4-nitro-2-[[[2-[4-(3-thienylmethyl)piperazin-1-ium-1-yl]acetyl]amino]methyl]phenolate CAS Name: 4-nitro-2-[[[1-oxo-2-[4-(3-thiophenylmethyl)-1-piperazin-1-iumyl]ethyl]amino]methyl]phenolate IUPAC Name: 4-nitro-2-[[[2-[4-(thiophen-3-ylmethyl)piperazin-1-ium-1-yl]acetyl]amino]methyl]phenolate Traditional Name: 4-nitro-2-[[[2-[4-(3-thenyl)piperazin-1-ium-1-yl]acetyl]amino]methyl]phenolate Formula: C18H22N4O4S MolecularWeight: 390.45668

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC(=O)NCC2=C(C=CC(=C2)[N+](=O)[O-])[O-])CC3=CSC=C3

Isomeric SMILES

C1CN(CC[NH+]1CC(=O)NCC2=C(C=CC(=C2)[N+](=O)[O-])[O-])CC3=CSC=C3

InChI

InChI=1S/C18H22N4O4S/c23-17-2-1-16(22(25)26)9-15(17)10-19-18(24)12-21-6-4-20(5-7-21)11-14-3-8-27-13-14/h1-3,8-9,13,23H,4-7,10-12H2,(H,19,24)