4-butyl-6-(4-methylimidazol-1-yl)-7-nitro-1H-quinoxaline-2,3-dione sulfate

Systemtic Name: 4-butyl-6-(4-methylimidazol-1-yl)-7-nitro-1H-quinoxaline-2,3-dione sulfate Openeye Name: 4-butyl-6-(4-methylimidazol-1-yl)-7-nitro-1H-quinoxaline-2,3-dione sulfate CAS Name: 4-butyl-6-(4-methyl-1-imidazolyl)-7-nitro-1H-quinoxaline-2,3-dione sulfate IUPAC Name: 4-butyl-6-(4-methylimidazol-1-yl)-7-nitro-1H-quinoxaline-2,3-dione sulfate Traditional Name: 4-butyl-6-(4-methylimidazol-1-yl)-7-nitro-1H-quinoxaline-2,3-quinone sulfate Formula: C16H17N5O8S-2 MolecularWeight: 439.39988

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=CC(=C(C=C2NC(=O)C1=O)[N+](=O)[O-])N3C=C(N=C3)C.[O-]S(=O)(=O)[O-]

Isomeric SMILES

CCCCN1C2=CC(=C(C=C2NC(=O)C1=O)[N+](=O)[O-])N3C=C(N=C3)C.[O-]S(=O)(=O)[O-]

InChI

InChI=1S/C16H17N5O4.H2O4S/c1-3-4-5-20-12-7-13(19-8-10(2)17-9-19)14(21(24)25)6-11(12)18-15(22)16(20)23;1-5(2,3)4/h6-9H,3-5H2,1-2H3,(H,18,22);(H2,1,2,3,4)/p-2