[1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-oxidanyl-2,2-dithiophen-2-yl-ethanoate

Systemtic Name: [1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-oxidanyl-2,2-dithiophen-2-yl-ethanoate Openeye Name: [1-(4-phenylbutyl)quinuclidin-1-ium-2-yl] 2-hydroxy-2,2-bis(2-thienyl)acetate CAS Name: 2-hydroxy-2,2-dithiophen-2-ylacetic acid [1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-2-yl] ester IUPAC Name: [1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate Traditional Name: 2-hydroxy-2,2-bis(2-thienyl)acetic acid [1-(4-phenylbutyl)quinuclidin-1-ium-2-yl] ester Formula: C27H32NO3S2+ MolecularWeight: 482.67788

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Descriptors Computed from Structure

Canonical SMILES:

C1C[N+]2(CCC1CC2OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCCC5=CC=CC=C5

Isomeric SMILES

C1C[N+]2(CCC1CC2OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCCC5=CC=CC=C5

InChI

InChI=1S/C27H32NO3S2/c29-26(27(30,23-11-6-18-32-23)24-12-7-19-33-24)31-25-20-22-13-16-28(25,17-14-22)15-5-4-10-21-8-2-1-3-9-21/h1-3,6-9,11-12,18-19,22,25,30H,4-5,10,13-17,20H2/q+1