[1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 4-methylbenzenesulfonate

Systemtic Name: [1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 4-methylbenzenesulfonate Openeye Name: [1-[(4-nitrophenyl)methyl]quinuclidin-1-ium-3-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] ester IUPAC Name: [1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [1-(4-nitrobenzyl)quinuclidin-1-ium-3-yl] ester Formula: C21H25N2O5S+ MolecularWeight: 417.4986

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2C[N+]3(CCC2CC3)CC4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2C[N+]3(CCC2CC3)CC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H25N2O5S/c1-16-2-8-20(9-3-16)29(26,27)28-21-15-23(12-10-18(21)11-13-23)14-17-4-6-19(7-5-17)22(24)25/h2-9,18,21H,10-15H2,1H3/q+1