1-methylsulfonyl-4-[(2-nitrophenyl)methyl]-1,4-diazepan-4-ium

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

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)N1CCC[NH+](CC1)CC2=CC=CC=C2[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)N1CCC[NH+](CC1)CC2=CC=CC=C2[N+](=O)[O-]

InChI

InChI=1S/C13H19N3O4S/c1-21(19,20)15-8-4-7-14(9-10-15)11-12-5-2-3-6-13(12)16(17)18/h2-3,5-6H,4,7-11H2,1H3/p+1