3,5-dinitro-4-oxidanyl-benzenesulfonate; tributylazanium

Systemtic Name: 3,5-dinitro-4-oxidanyl-benzenesulfonate; tributylazanium Openeye Name: 4-hydroxy-3,5-dinitro-benzenesulfonate; tributylammonium CAS Name: 4-hydroxy-3,5-dinitrobenzenesulfonate; tributylammonium IUPAC Name: 4-hydroxy-3,5-dinitrobenzenesulfonate; tributylazanium Traditional Name: 4-hydroxy-3,5-dinitro-besylate; tributylammonium Formula: C18H31N3O8S MolecularWeight: 449.51904

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C12H27N.C6H4N2O8S/c1-4-7-10-13(11-8-5-2)12-9-6-3;9-6-4(7(10)11)1-3(17(14,15)16)2-5(6)8(12)13/h4-12H2,1-3H3;1-2,9H,(H,14,15,16)