1-(3,4-dimethyl-5-nitro-phenyl)sulfonyl-1,4-diazepan-4-ium

Systemtic Name: 1-(3,4-dimethyl-5-nitro-phenyl)sulfonyl-1,4-diazepan-4-ium Openeye Name: 1-(3,4-dimethyl-5-nitro-phenyl)sulfonyl-1,4-diazepan-4-ium CAS Name: 1-(3,4-dimethyl-5-nitrophenyl)sulfonyl-1,4-diazepan-4-ium IUPAC Name: 1-(3,4-dimethyl-5-nitrophenyl)sulfonyl-1,4-diazepan-4-ium Traditional Name: 1-(3,4-dimethyl-5-nitro-phenyl)sulfonyl-1,4-diazepan-4-ium Formula: C13H20N3O4S+ MolecularWeight: 314.3806

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1C)[N+](=O)[O-])S(=O)(=O)N2CCC[NH2+]CC2

Isomeric SMILES

CC1=CC(=CC(=C1C)[N+](=O)[O-])S(=O)(=O)N2CCC[NH2+]CC2

InChI

InChI=1S/C13H19N3O4S/c1-10-8-12(9-13(11(10)2)16(17)18)21(19,20)15-6-3-4-14-5-7-15/h8-9,14H,3-7H2,1-2H3/p+1