4-methylbenzenesulfonate; 1-(2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octane

Systemtic Name: 4-methylbenzenesulfonate; 1-(2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octane Openeye Name: 4-methylbenzenesulfonate; 1-[2-(2-pyridyl)ethyl]quinuclidin-1-ium CAS Name: 4-methylbenzenesulfonate; 1-[2-(2-pyridinyl)ethyl]-1-azoniabicyclo[2.2.2]octane IUPAC Name: 4-methylbenzenesulfonate; 1-(2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octane Traditional Name: 1-[2-(2-pyridyl)ethyl]quinuclidin-1-ium tosylate Formula: C21H28N2O3S MolecularWeight: 388.52362

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1C[N+]2(CCC1CC2)CCC3=CC=CC=N3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1C[N+]2(CCC1CC2)CCC3=CC=CC=N3

InChI

InChI=1S/C14H21N2.C7H8O3S/c1-2-8-15-14(3-1)7-12-16-9-4-13(5-10-16)6-11-16;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,8,13H,4-7,9-12H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1