1-[(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(4-methoxy-3-nitro-phenyl)sulfonyl-piperazin-1-ium

Systemtic Name: 1-[(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(4-methoxy-3-nitro-phenyl)sulfonyl-piperazin-1-ium Openeye Name: 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(4-methoxy-3-nitro-phenyl)sulfonyl-piperazin-1-ium CAS Name: 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-ium IUPAC Name: 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-ium Traditional Name: 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(4-methoxy-3-nitro-phenyl)sulfonyl-piperazin-1-ium Formula: C21H25ClN3O7S+ MolecularWeight: 498.9571

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC4=C(C(=C3)Cl)OCCCO4)[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC4=C(C(=C3)Cl)OCCCO4)[N+](=O)[O-]

InChI

InChI=1S/C21H24ClN3O7S/c1-30-19-4-3-16(13-18(19)25(26)27)33(28,29)24-7-5-23(6-8-24)14-15-11-17(22)21-20(12-15)31-9-2-10-32-21/h3-4,11-13H,2,5-10,14H2,1H3/p+1