(4-nitrophenyl) 7-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-6-oxidanylidene-heptanoate

Systemtic Name: (4-nitrophenyl) 7-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-6-oxidanylidene-heptanoate Openeye Name: (4-nitrophenyl) 7-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-6-oxo-heptanoate CAS Name: 7-[(1,3-dimethyl-2-imidazol-1-iumyl)thio]-6-oxoheptanoic acid (4-nitrophenyl) ester IUPAC Name: (4-nitrophenyl) 7-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-6-oxoheptanoate Traditional Name: 7-[(1,3-dimethylimidazol-1-ium-2-yl)thio]-6-keto-enanthic acid (4-nitrophenyl) ester Formula: C18H22N3O5S+ MolecularWeight: 392.44938

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H22N3O5S/c1-19-11-12-20(2)18(19)27-13-15(22)5-3-4-6-17(23)26-16-9-7-14(8-10-16)21(24)25/h7-12H,3-6,13H2,1-2H3/q+1