bis(2-chloroethyl)-(4-oxidanyl-4-oxidanylidene-butyl)azanium; 2,4,6-trinitrobenzenesulfonate

Systemtic Name: bis(2-chloroethyl)-(4-oxidanyl-4-oxidanylidene-butyl)azanium; 2,4,6-trinitrobenzenesulfonate Openeye Name: bis(2-chloroethyl)-(4-hydroxy-4-oxo-butyl)ammonium; 2,4,6-trinitrobenzenesulfonate CAS Name: bis(2-chloroethyl)-(4-hydroxy-4-oxobutyl)ammonium; 2,4,6-trinitrobenzenesulfonate IUPAC Name: bis(2-chloroethyl)-(4-hydroxy-4-oxobutyl)azanium; 2,4,6-trinitrobenzenesulfonate Traditional Name: bis(2-chloroethyl)-(4-hydroxy-4-keto-butyl)ammonium; 2,4,6-trinitrobesylate Formula: C14H18Cl2N4O11S MolecularWeight: 521.28392

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Descriptors Computed from Structure

Canonical SMILES:

C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)[O-])[N+](=O)[O-])[N+](=O)[O-].C(CC(=O)O)C[NH+](CCCl)CCCl

Isomeric SMILES

C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)[O-])[N+](=O)[O-])[N+](=O)[O-].C(CC(=O)O)C[NH+](CCCl)CCCl

InChI

InChI=1S/C8H15Cl2NO2.C6H3N3O9S/c9-3-6-11(7-4-10)5-1-2-8(12)13;10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h1-7H2,(H,12,13);1-2H,(H,16,17,18)