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

Systemtic Name: (1-phenethyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-oxidanyl-2,2-dithiophen-2-yl-ethanoate Openeye Name: (1-phenethylquinuclidin-1-ium-3-yl) 2-hydroxy-2,2-bis(2-thienyl)acetate CAS Name: 2-hydroxy-2,2-dithiophen-2-ylacetic acid (1-phenethyl-1-azoniabicyclo[2.2.2]octan-3-yl) ester IUPAC Name: (1-phenethyl-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-phenethylquinuclidin-1-ium-3-yl) ester Formula: C25H28NO3S2+ MolecularWeight: 454.62472

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Descriptors Computed from Structure

Canonical SMILES:

C1C[N+]2(CCC1C(C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCC5=CC=CC=C5

Isomeric SMILES

C1C[N+]2(CCC1C(C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCC5=CC=CC=C5

InChI

InChI=1S/C25H28NO3S2/c27-24(25(28,22-8-4-16-30-22)23-9-5-17-31-23)29-21-18-26(14-11-20(21)12-15-26)13-10-19-6-2-1-3-7-19/h1-9,16-17,20-21,28H,10-15,18H2/q+1