1-(4-ethylsulfonyl-2-nitro-phenyl)-1,4-diazepan-4-ium

Systemtic Name: 1-(4-ethylsulfonyl-2-nitro-phenyl)-1,4-diazepan-4-ium Openeye Name: 1-(4-ethylsulfonyl-2-nitro-phenyl)-1,4-diazepan-4-ium CAS Name: 1-(4-ethylsulfonyl-2-nitrophenyl)-1,4-diazepan-4-ium IUPAC Name: 1-(4-ethylsulfonyl-2-nitrophenyl)-1,4-diazepan-4-ium Traditional Name: 1-(4-esyl-2-nitro-phenyl)-1,4-diazepan-4-ium Formula: C13H20N3O4S+ MolecularWeight: 314.3806

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)C1=CC(=C(C=C1)N2CCC[NH2+]CC2)[N+](=O)[O-]

Isomeric SMILES

CCS(=O)(=O)C1=CC(=C(C=C1)N2CCC[NH2+]CC2)[N+](=O)[O-]

InChI

InChI=1S/C13H19N3O4S/c1-2-21(19,20)11-4-5-12(13(10-11)16(17)18)15-8-3-6-14-7-9-15/h4-5,10,14H,2-3,6-9H2,1H3/p+1