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

Systemtic Name: (1-pent-2-ynyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-oxidanyl-2,2-dithiophen-2-yl-ethanoate Openeye Name: (1-pent-2-ynylquinuclidin-1-ium-3-yl) 2-hydroxy-2,2-bis(2-thienyl)acetate CAS Name: 2-hydroxy-2,2-dithiophen-2-ylacetic acid (1-pent-2-ynyl-1-azoniabicyclo[2.2.2]octan-3-yl) ester IUPAC Name: (1-pent-2-ynyl-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-pent-2-ynylquinuclidin-1-ium-3-yl) ester Formula: C22H26NO3S2+ MolecularWeight: 416.57674

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Descriptors Computed from Structure

Canonical SMILES:

CCC#CC[N+]12CCC(CC1)C(C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O

Isomeric SMILES

CCC#CC[N+]12CCC(CC1)C(C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O

InChI

InChI=1S/C22H26NO3S2/c1-2-3-4-11-23-12-9-17(10-13-23)18(16-23)26-21(24)22(25,19-7-5-14-27-19)20-8-6-15-28-20/h5-8,14-15,17-18,25H,2,9-13,16H2,1H3/q+1