1-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-phenyl]-4-methylsulfonyl-1,4-diazepane

Systemtic Name: 1-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-phenyl]-4-methylsulfonyl-1,4-diazepane Openeye Name: 1-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-phenyl]-4-methylsulfonyl-1,4-diazepane CAS Name: 1-[4-[(4-methyl-1-piperazin-4-iumyl)sulfonyl]-2-nitrophenyl]-4-methylsulfonyl-1,4-diazepane IUPAC Name: 1-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitrophenyl]-4-methylsulfonyl-1,4-diazepane Traditional Name: 1-mesyl-4-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-phenyl]-1,4-diazepane Formula: C17H28N5O6S2+ MolecularWeight: 462.56412

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)N3CCCN(CC3)S(=O)(=O)C)[N+](=O)[O-]

Isomeric SMILES

C[NH+]1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)N3CCCN(CC3)S(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C17H27N5O6S2/c1-18-8-11-21(12-9-18)30(27,28)15-4-5-16(17(14-15)22(23)24)19-6-3-7-20(13-10-19)29(2,25)26/h4-5,14H,3,6-13H2,1-2H3/p+1