1,4-bis-(4-methylphenyl)sulfonyl-1,4,7-triazonan-7-ium bromide

Systemtic Name: 1,4-bis-(4-methylphenyl)sulfonyl-1,4,7-triazonan-7-ium bromide Openeye Name: 1,4-bis(p-tolylsulfonyl)-1,4,7-triazonan-7-ium bromide CAS Name: 1,4-bis-(4-methylphenyl)sulfonyl-1,4,7-triazonan-7-ium bromide IUPAC Name: 1,4-bis-(4-methylphenyl)sulfonyl-1,4,7-triazonan-7-ium bromide Traditional Name: 1,4-ditosyl-1,4,7-triazonan-7-ium bromide Formula: C20H28BrN3O4S2 MolecularWeight: 518.48802

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CC[NH2+]CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C.[Br-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CC[NH2+]CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C.[Br-]

InChI

InChI=1S/C20H27N3O4S2.BrH/c1-17-3-7-19(8-4-17)28(24,25)22-13-11-21-12-14-23(16-15-22)29(26,27)20-9-5-18(2)6-10-20;/h3-10,21H,11-16H2,1-2H3;1H