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

Systemtic Name: 1-[(4-chlorophenyl)methyl]-4-(2-nitro-4-pyrrolidin-1-ylsulfonyl-phenyl)-1,4-diazepan-1-ium Openeye Name: 1-[(4-chlorophenyl)methyl]-4-(2-nitro-4-pyrrolidin-1-ylsulfonyl-phenyl)-1,4-diazepan-1-ium CAS Name: 1-[(4-chlorophenyl)methyl]-4-[2-nitro-4-(1-pyrrolidinylsulfonyl)phenyl]-1,4-diazepan-1-ium IUPAC Name: 1-[(4-chlorophenyl)methyl]-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)-1,4-diazepan-1-ium Traditional Name: 1-(4-chlorobenzyl)-4-(2-nitro-4-pyrrolidinosulfonyl-phenyl)-1,4-diazepan-1-ium Formula: C22H28ClN4O4S+ MolecularWeight: 480.00012

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)S(=O)(=O)C2=CC(=C(C=C2)N3CCC[NH+](CC3)CC4=CC=C(C=C4)Cl)[N+](=O)[O-]

Isomeric SMILES

C1CCN(C1)S(=O)(=O)C2=CC(=C(C=C2)N3CCC[NH+](CC3)CC4=CC=C(C=C4)Cl)[N+](=O)[O-]

InChI

InChI=1S/C22H27ClN4O4S/c23-19-6-4-18(5-7-19)17-24-10-3-11-25(15-14-24)21-9-8-20(16-22(21)27(28)29)32(30,31)26-12-1-2-13-26/h4-9,16H,1-3,10-15,17H2/p+1