4-methylbenzenesulfonate; [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-oxidanyl-2,2-dithiophen-2-yl-ethanoate

Systemtic Name: 4-methylbenzenesulfonate; [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-oxidanyl-2,2-dithiophen-2-yl-ethanoate Openeye Name: 4-methylbenzenesulfonate; [1-(3-phenoxypropyl)quinuclidin-1-ium-3-yl] 2-hydroxy-2,2-bis(2-thienyl)acetate CAS Name: 2-hydroxy-2,2-dithiophen-2-ylacetic acid [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] ester; 4-methylbenzenesulfonate IUPAC Name: 4-methylbenzenesulfonate; [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate Traditional Name: 2-hydroxy-2,2-bis(2-thienyl)acetic acid [1-(3-phenoxypropyl)quinuclidin-1-ium-3-yl] ester tosylate Formula: C33H37NO7S3 MolecularWeight: 655.84438

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1C[N+]2(CCC1C(C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCOC5=CC=CC=C5

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1C[N+]2(CCC1C(C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCOC5=CC=CC=C5

InChI

InChI=1S/C26H30NO4S2.C7H8O3S/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1