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

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

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]

Isomeric SMILES

C[NH+]1CCCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]

InChI

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