(4-nitrophenyl) 6-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-5-oxidanylidene-hexanoate

Systemtic Name: (4-nitrophenyl) 6-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-5-oxidanylidene-hexanoate Openeye Name: (4-nitrophenyl) 6-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-5-oxo-hexanoate CAS Name: 6-[(1,3-dimethyl-2-imidazol-1-iumyl)thio]-5-oxohexanoic acid (4-nitrophenyl) ester IUPAC Name: (4-nitrophenyl) 6-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-5-oxohexanoate Traditional Name: 6-[(1,3-dimethylimidazol-1-ium-2-yl)thio]-5-keto-hexanoic acid (4-nitrophenyl) ester Formula: C17H20N3O5S+ MolecularWeight: 378.4228

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=C[N+](=C1SCC(=O)CCCC(=O)OC2=CC=C(C=C2)[N+](=O)[O-])C

Isomeric SMILES

CN1C=C[N+](=C1SCC(=O)CCCC(=O)OC2=CC=C(C=C2)[N+](=O)[O-])C

InChI

InChI=1S/C17H20N3O5S/c1-18-10-11-19(2)17(18)26-12-14(21)4-3-5-16(22)25-15-8-6-13(7-9-15)20(23)24/h6-11H,3-5,12H2,1-2H3/q+1