[1-(3-phenylmethoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-oxidanyl-2,2-dithiophen-2-yl-ethanoate

Systemtic Name: [1-(3-phenylmethoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-oxidanyl-2,2-dithiophen-2-yl-ethanoate Openeye Name: [1-(3-benzyloxypropyl)quinuclidin-1-ium-2-yl] 2-hydroxy-2,2-bis(2-thienyl)acetate CAS Name: 2-hydroxy-2,2-dithiophen-2-ylacetic acid [1-(3-phenylmethoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] ester IUPAC Name: [1-(3-phenylmethoxypropyl)-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-(3-benzoxypropyl)quinuclidin-1-ium-2-yl] ester Formula: C27H32NO4S2+ MolecularWeight: 498.67728

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Descriptors Computed from Structure

Canonical SMILES:

C1C[N+]2(CCC1CC2OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCOCC5=CC=CC=C5

Isomeric SMILES

C1C[N+]2(CCC1CC2OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCOCC5=CC=CC=C5

InChI

InChI=1S/C27H32NO4S2/c29-26(27(30,23-9-4-17-33-23)24-10-5-18-34-24)32-25-19-21-11-14-28(25,15-12-21)13-6-16-31-20-22-7-2-1-3-8-22/h1-5,7-10,17-18,21,25,30H,6,11-16,19-20H2/q+1