1-methyl-4-(2-methyl-5-nitro-phenyl)sulfonyl-1,4-diazepan-1-ium

Systemtic Name: 1-methyl-4-(2-methyl-5-nitro-phenyl)sulfonyl-1,4-diazepan-1-ium Openeye Name: 1-methyl-4-(2-methyl-5-nitro-phenyl)sulfonyl-1,4-diazepan-1-ium CAS Name: 1-methyl-4-(2-methyl-5-nitrophenyl)sulfonyl-1,4-diazepan-1-ium IUPAC Name: 1-methyl-4-(2-methyl-5-nitrophenyl)sulfonyl-1,4-diazepan-1-ium Traditional Name: 1-methyl-4-(2-methyl-5-nitro-phenyl)sulfonyl-1,4-diazepan-1-ium Formula: C13H20N3O4S+ MolecularWeight: 314.3806

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)N2CCC[NH+](CC2)C

Isomeric SMILES

CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)N2CCC[NH+](CC2)C

InChI

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