1-[4-(4-bromanylphenoxy)-3-nitro-phenyl]sulfonyl-4-methyl-piperazin-4-ium

Systemtic Name: 1-[4-(4-bromanylphenoxy)-3-nitro-phenyl]sulfonyl-4-methyl-piperazin-4-ium Openeye Name: 1-[4-(4-bromophenoxy)-3-nitro-phenyl]sulfonyl-4-methyl-piperazin-4-ium CAS Name: 1-[4-(4-bromophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperazin-4-ium IUPAC Name: 1-[4-(4-bromophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperazin-4-ium Traditional Name: 1-[4-(4-bromophenoxy)-3-nitro-phenyl]sulfonyl-4-methyl-piperazin-4-ium Formula: C17H19BrN3O5S+ MolecularWeight: 457.31886

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)OC3=CC=C(C=C3)Br)[N+](=O)[O-]

Isomeric SMILES

C[NH+]1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)OC3=CC=C(C=C3)Br)[N+](=O)[O-]

InChI

InChI=1S/C17H18BrN3O5S/c1-19-8-10-20(11-9-19)27(24,25)15-6-7-17(16(12-15)21(22)23)26-14-4-2-13(18)3-5-14/h2-7,12H,8-11H2,1H3/p+1