1-[(4-chlorophenyl)methyl]-4-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyridin-2-yl]-1,4-diazepan-1-ium

Systemtic Name: 1-[(4-chlorophenyl)methyl]-4-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyridin-2-yl]-1,4-diazepan-1-ium Openeye Name: 1-[(4-chlorophenyl)methyl]-4-[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridyl]-1,4-diazepan-1-ium CAS Name: 1-[(4-chlorophenyl)methyl]-4-[5-[(4-methyl-1-piperazin-4-iumyl)sulfonyl]-2-pyridinyl]-1,4-diazepan-1-ium IUPAC Name: 1-[(4-chlorophenyl)methyl]-4-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyridin-2-yl]-1,4-diazepan-1-ium Traditional Name: 1-(4-chlorobenzyl)-4-[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridyl]-1,4-diazepan-1-ium Formula: C22H32ClN5O2S+2 MolecularWeight: 466.03978

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)S(=O)(=O)C2=CN=C(C=C2)N3CCC[NH+](CC3)CC4=CC=C(C=C4)Cl

Isomeric SMILES

C[NH+]1CCN(CC1)S(=O)(=O)C2=CN=C(C=C2)N3CCC[NH+](CC3)CC4=CC=C(C=C4)Cl

InChI

InChI=1S/C22H30ClN5O2S/c1-25-11-15-28(16-12-25)31(29,30)21-7-8-22(24-17-21)27-10-2-9-26(13-14-27)18-19-3-5-20(23)6-4-19/h3-8,17H,2,9-16,18H2,1H3/p+2