2-(1-aza-4-azoniabicyclo[2.2.2]octan-4-yl)-1-phenyl-ethanone; 2-azanyl-5-nitro-benzenesulfonate

Systemtic Name: 2-(1-aza-4-azoniabicyclo[2.2.2]octan-4-yl)-1-phenyl-ethanone; 2-azanyl-5-nitro-benzenesulfonate Openeye Name: 2-amino-5-nitro-benzenesulfonate; 2-(1-aza-4-azoniabicyclo[2.2.2]octan-4-yl)-1-phenyl-ethanone CAS Name: 2-amino-5-nitrobenzenesulfonate; 2-(1-aza-4-azoniabicyclo[2.2.2]octan-4-yl)-1-phenylethanone IUPAC Name: 2-amino-5-nitrobenzenesulfonate; 2-(1-aza-4-azoniabicyclo[2.2.2]octan-4-yl)-1-phenylethanone Traditional Name: 2-amino-5-nitro-besylate; 2-(1-aza-4-azoniabicyclo[2.2.2]octan-4-yl)-1-phenyl-ethanone Formula: C20H24N4O6S MolecularWeight: 448.49276

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Descriptors Computed from Structure

Canonical SMILES:

C1C[N+]2(CCN1CC2)CC(=O)C3=CC=CC=C3.C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)[O-])N

Isomeric SMILES

C1C[N+]2(CCN1CC2)CC(=O)C3=CC=CC=C3.C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)[O-])N

InChI

InChI=1S/C14H19N2O.C6H6N2O5S/c17-14(13-4-2-1-3-5-13)12-16-9-6-15(7-10-16)8-11-16;7-5-2-1-4(8(9)10)3-6(5)14(11,12)13/h1-5H,6-12H2;1-3H,7H2,(H,11,12,13)/q+1;/p-1