bis(2-hydroxyethyl)azanium; 2-(2,4-dinitrophenyl)ethanethioate

Systemtic Name: bis(2-hydroxyethyl)azanium; 2-(2,4-dinitrophenyl)ethanethioate Openeye Name: bis(2-hydroxyethyl)ammonium; 2-(2,4-dinitrophenyl)ethanethioate CAS Name: bis(2-hydroxyethyl)ammonium; 2-(2,4-dinitrophenyl)ethanethioate IUPAC Name: bis(2-hydroxyethyl)azanium; 2-(2,4-dinitrophenyl)ethanethioate Traditional Name: bis(2-hydroxyethyl)ammonium; 2-(2,4-dinitrophenyl)thioacetate Formula: C12H17N3O7S MolecularWeight: 347.34428

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CC(=S)[O-].C(CO)[NH2+]CCO

Isomeric SMILES

C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CC(=S)[O-].C(CO)[NH2+]CCO

InChI

InChI=1S/C8H6N2O5S.C4H11NO2/c11-8(16)3-5-1-2-6(9(12)13)4-7(5)10(14)15;6-3-1-5-2-4-7/h1-2,4H,3H2,(H,11,16);5-7H,1-4H2