N-[4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

Systemtic Name: N-[4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide Openeye Name: N-[4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide CAS Name: N-[4-(4-methyl-1-piperazin-4-iumyl)-3-nitrophenyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-sulfonamide IUPAC Name: N-[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide Traditional Name: N-[4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-phenyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-sulfonamide Formula: C20H25N4O6S+ MolecularWeight: 449.5007

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=C(C=C(C=C2)NS(=O)(=O)C3=CC4=C(C=C3)OCCCO4)[N+](=O)[O-]

Isomeric SMILES

C[NH+]1CCN(CC1)C2=C(C=C(C=C2)NS(=O)(=O)C3=CC4=C(C=C3)OCCCO4)[N+](=O)[O-]

InChI

InChI=1S/C20H24N4O6S/c1-22-7-9-23(10-8-22)17-5-3-15(13-18(17)24(25)26)21-31(27,28)16-4-6-19-20(14-16)30-12-2-11-29-19/h3-6,13-14,21H,2,7-12H2,1H3/p+1