4-[1-azoniabicyclo[2.2.2]octan-3-ylidene-(4-sulfonatophenyl)methyl]benzenesulfonate

Systemtic Name: 4-[1-azoniabicyclo[2.2.2]octan-3-ylidene-(4-sulfonatophenyl)methyl]benzenesulfonate Openeye Name: 4-[quinuclidin-1-ium-3-ylidene-(4-sulfonatophenyl)methyl]benzenesulfonate CAS Name: 4-[1-azoniabicyclo[2.2.2]octan-3-ylidene-(4-sulfonatophenyl)methyl]benzenesulfonate IUPAC Name: 4-[1-azoniabicyclo[2.2.2]octan-3-ylidene-(4-sulfonatophenyl)methyl]benzenesulfonate Traditional Name: 4-[quinuclidin-1-ium-3-ylidene-(4-sulfonatophenyl)methyl]besylate Formula: C20H20NO6S2- MolecularWeight: 434.5059

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+]2CCC1C(=C(C3=CC=C(C=C3)S(=O)(=O)[O-])C4=CC=C(C=C4)S(=O)(=O)[O-])C2

Isomeric SMILES

C1C[NH+]2CCC1C(=C(C3=CC=C(C=C3)S(=O)(=O)[O-])C4=CC=C(C=C4)S(=O)(=O)[O-])C2

InChI

InChI=1S/C20H21NO6S2/c22-28(23,24)17-5-1-15(2-6-17)20(19-13-21-11-9-14(19)10-12-21)16-3-7-18(8-4-16)29(25,26)27/h1-8,14H,9-13H2,(H,22,23,24)(H,25,26,27)/p-1