2-(1-aza-4-azoniabicyclo[2.2.2]octan-4-yl)-N-(4-bromophenyl)ethanamide; 2-azanyl-5-nitro-benzenesulfonate

Systemtic Name: 2-(1-aza-4-azoniabicyclo[2.2.2]octan-4-yl)-N-(4-bromophenyl)ethanamide; 2-azanyl-5-nitro-benzenesulfonate Openeye Name: 2-amino-5-nitro-benzenesulfonate; 2-(1-aza-4-azoniabicyclo[2.2.2]octan-4-yl)-N-(4-bromophenyl)acetamide CAS Name: 2-amino-5-nitrobenzenesulfonate; 2-(1-aza-4-azoniabicyclo[2.2.2]octan-4-yl)-N-(4-bromophenyl)acetamide IUPAC Name: 2-amino-5-nitrobenzenesulfonate; 2-(1-aza-4-azoniabicyclo[2.2.2]octan-4-yl)-N-(4-bromophenyl)acetamide Traditional Name: 2-amino-5-nitro-besylate; 2-(1-aza-4-azoniabicyclo[2.2.2]octan-4-yl)-N-(4-bromophenyl)acetamide Formula: C20H24BrN5O6S MolecularWeight: 542.40346

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Descriptors Computed from Structure

Canonical SMILES:

C1C[N+]2(CCN1CC2)CC(=O)NC3=CC=C(C=C3)Br.C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)[O-])N

Isomeric SMILES

C1C[N+]2(CCN1CC2)CC(=O)NC3=CC=C(C=C3)Br.C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)[O-])N

InChI

InChI=1S/C14H18BrN3O.C6H6N2O5S/c15-12-1-3-13(4-2-12)16-14(19)11-18-8-5-17(6-9-18)7-10-18;7-5-2-1-4(8(9)10)3-6(5)14(11,12)13/h1-4H,5-11H2;1-3H,7H2,(H,11,12,13)