1-[(4-nitrophenyl)methylsulfonyl]-1,4-diazepan-4-ium

Systemtic Name: 1-[(4-nitrophenyl)methylsulfonyl]-1,4-diazepan-4-ium Openeye Name: 1-[(4-nitrophenyl)methylsulfonyl]-1,4-diazepan-4-ium CAS Name: 1-[(4-nitrophenyl)methylsulfonyl]-1,4-diazepan-4-ium IUPAC Name: 1-[(4-nitrophenyl)methylsulfonyl]-1,4-diazepan-4-ium Traditional Name: 1-(4-nitrobenzyl)sulfonyl-1,4-diazepan-4-ium Formula: C12H18N3O4S+ MolecularWeight: 300.35402

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH2+]CCN(C1)S(=O)(=O)CC2=CC=C(C=C2)[N+](=O)[O-]

Isomeric SMILES

C1C[NH2+]CCN(C1)S(=O)(=O)CC2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C12H17N3O4S/c16-15(17)12-4-2-11(3-5-12)10-20(18,19)14-8-1-6-13-7-9-14/h2-5,13H,1,6-10H2/p+1