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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C[N+]2(CCC1CC2OC(=O)C(C3=CSC=C3)(C4=CSC=C4)O)CCC5=CC=CC=C5

Isomeric SMILES

C1C[N+]2(CCC1CC2OC(=O)C(C3=CSC=C3)(C4=CSC=C4)O)CCC5=CC=CC=C5

InChI

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