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

Systemtic Name: 1-[(4-chlorophenyl)methyl]-4-(4-methylsulfonyl-2-nitro-phenyl)-1,4-diazepan-1-ium Openeye Name: 1-[(4-chlorophenyl)methyl]-4-(4-methylsulfonyl-2-nitro-phenyl)-1,4-diazepan-1-ium CAS Name: 1-[(4-chlorophenyl)methyl]-4-(4-methylsulfonyl-2-nitrophenyl)-1,4-diazepan-1-ium IUPAC Name: 1-[(4-chlorophenyl)methyl]-4-(4-methylsulfonyl-2-nitrophenyl)-1,4-diazepan-1-ium Traditional Name: 1-(4-chlorobenzyl)-4-(4-mesyl-2-nitro-phenyl)-1,4-diazepan-1-ium Formula: C19H23ClN3O4S+ MolecularWeight: 424.92162

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC(=C(C=C1)N2CCC[NH+](CC2)CC3=CC=C(C=C3)Cl)[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)C1=CC(=C(C=C1)N2CCC[NH+](CC2)CC3=CC=C(C=C3)Cl)[N+](=O)[O-]

InChI

InChI=1S/C19H22ClN3O4S/c1-28(26,27)17-7-8-18(19(13-17)23(24)25)22-10-2-9-21(11-12-22)14-15-3-5-16(20)6-4-15/h3-8,13H,2,9-12,14H2,1H3/p+1