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

Systemtic Name: [1-(3-phenylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-oxidanyl-2,2-dithiophen-2-yl-ethanoate Openeye Name: [1-(3-phenylsulfanylpropyl)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-(phenylthio)propyl]-1-azoniabicyclo[2.2.2]octan-2-yl] ester IUPAC Name: [1-(3-phenylsulfanylpropyl)-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-(phenylthio)propyl]quinuclidin-1-ium-2-yl] ester Formula: C26H30NO3S3+ MolecularWeight: 500.7163

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Descriptors Computed from Structure

Canonical SMILES:

C1C[N+]2(CCC1CC2OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCSC5=CC=CC=C5

Isomeric SMILES

C1C[N+]2(CCC1CC2OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCSC5=CC=CC=C5

InChI

InChI=1S/C26H30NO3S3/c28-25(26(29,22-9-4-16-32-22)23-10-5-17-33-23)30-24-19-20-11-14-27(24,15-12-20)13-6-18-31-21-7-2-1-3-8-21/h1-5,7-10,16-17,20,24,29H,6,11-15,18-19H2/q+1