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

Systemtic Name: [1-(3-phenylazanylpropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-oxidanyl-2,2-dithiophen-2-yl-ethanoate Openeye Name: [1-(3-anilinopropyl)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-anilinopropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] ester IUPAC Name: [1-(3-anilinopropyl)-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-anilinopropyl)quinuclidin-1-ium-2-yl] ester Formula: C26H31N2O3S2+ MolecularWeight: 483.66594

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C[N+]2(CCC1CC2OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCNC5=CC=CC=C5

Isomeric SMILES

C1C[N+]2(CCC1CC2OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCNC5=CC=CC=C5

InChI

InChI=1S/C26H31N2O3S2/c29-25(26(30,22-9-4-17-32-22)23-10-5-18-33-23)31-24-19-20-11-15-28(24,16-12-20)14-6-13-27-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,24,27,30H,6,11-16,19H2/q+1