1,4-diazoniabicyclo[2.2.2]octane; 4-methylbenzenesulfonate

Systemtic Name: 1,4-diazoniabicyclo[2.2.2]octane; 4-methylbenzenesulfonate Openeye Name: 1,4-diazoniabicyclo[2.2.2]octane; 4-methylbenzenesulfonate CAS Name: 1,4-diazoniabicyclo[2.2.2]octane; 4-methylbenzenesulfonate IUPAC Name: 1,4-diazoniabicyclo[2.2.2]octane; 4-methylbenzenesulfonate Traditional Name: 1,4-diazoniabicyclo[2.2.2]octane ditosylate Formula: C20H28N2O6S2 MolecularWeight: 456.57612

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C1C[NH+]2CC[NH+]1CC2

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C1C[NH+]2CC[NH+]1CC2

InChI

InChI=1S/2C7H8O3S.C6H12N2/c2*1-6-2-4-7(5-3-6)11(8,9)10;1-2-8-5-3-7(1)4-6-8/h2*2-5H,1H3,(H,8,9,10);1-6H2