1-azoniabicyclo[2.2.2]octan-3-yl 4-methylbenzenesulfonate chloride

Systemtic Name: 1-azoniabicyclo[2.2.2]octan-3-yl 4-methylbenzenesulfonate chloride Openeye Name: quinuclidin-1-ium-3-yl 4-methylbenzenesulfonate chloride CAS Name: 4-methylbenzenesulfonic acid 1-azoniabicyclo[2.2.2]octan-3-yl ester chloride IUPAC Name: 1-azoniabicyclo[2.2.2]octan-3-yl 4-methylbenzenesulfonate chloride Traditional Name: 4-methylbenzenesulfonic acid quinuclidin-1-ium-3-yl ester chloride Formula: C14H20ClNO3S MolecularWeight: 317.8315

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2C[NH+]3CCC2CC3.[Cl-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2C[NH+]3CCC2CC3.[Cl-]

InChI

InChI=1S/C14H19NO3S.ClH/c1-11-2-4-13(5-3-11)19(16,17)18-14-10-15-8-6-12(14)7-9-15;/h2-5,12,14H,6-10H2,1H3;1H