4-nitro-2-[[2-[4-(thiophen-3-ylmethyl)piperazine-1,4-diium-1-yl]ethanoylamino]methyl]phenolate

Systemtic Name: 4-nitro-2-[[2-[4-(thiophen-3-ylmethyl)piperazine-1,4-diium-1-yl]ethanoylamino]methyl]phenolate Openeye Name: 4-nitro-2-[[[2-[4-(3-thienylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]methyl]phenolate CAS Name: 4-nitro-2-[[[1-oxo-2-[4-(3-thiophenylmethyl)-1-piperazine-1,4-diiumyl]ethyl]amino]methyl]phenolate IUPAC Name: 4-nitro-2-[[[2-[4-(thiophen-3-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]methyl]phenolate Traditional Name: 4-nitro-2-[[[2-[4-(3-thenyl)piperazine-1,4-diium-1-yl]acetyl]amino]methyl]phenolate Formula: C18H23N4O4S+ MolecularWeight: 391.46462

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CC[NH+]1CC2=CSC=C2)CC(=O)NCC3=C(C=CC(=C3)[N+](=O)[O-])[O-]

Isomeric SMILES

C1C[NH+](CC[NH+]1CC2=CSC=C2)CC(=O)NCC3=C(C=CC(=C3)[N+](=O)[O-])[O-]

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)/p+1