1-(2-methyl-3-nitro-phenyl)sulfonyl-1,4-diazepan-4-ium

Systemtic Name: 1-(2-methyl-3-nitro-phenyl)sulfonyl-1,4-diazepan-4-ium Openeye Name: 1-(2-methyl-3-nitro-phenyl)sulfonyl-1,4-diazepan-4-ium CAS Name: 1-(2-methyl-3-nitrophenyl)sulfonyl-1,4-diazepan-4-ium IUPAC Name: 1-(2-methyl-3-nitrophenyl)sulfonyl-1,4-diazepan-4-ium Traditional Name: 1-(2-methyl-3-nitro-phenyl)sulfonyl-1,4-diazepan-4-ium Formula: C12H18N3O4S+ MolecularWeight: 300.35402

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1S(=O)(=O)N2CCC[NH2+]CC2)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=CC=C1S(=O)(=O)N2CCC[NH2+]CC2)[N+](=O)[O-]

InChI

InChI=1S/C12H17N3O4S/c1-10-11(15(16)17)4-2-5-12(10)20(18,19)14-8-3-6-13-7-9-14/h2,4-5,13H,3,6-9H2,1H3/p+1