2,3-bis(oxidanyl)butanedioic acid; [1-(2-oxidanylidene-2-thiophen-2-yl-ethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[[3,4,5-tris(fluoranyl)phenyl]methyl]carbamate

Systemtic Name: 2,3-bis(oxidanyl)butanedioic acid; [1-(2-oxidanylidene-2-thiophen-2-yl-ethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[[3,4,5-tris(fluoranyl)phenyl]methyl]carbamate Openeye Name: 2,3-dihydroxybutanedioic acid; [1-[2-oxo-2-(2-thienyl)ethyl]quinuclidin-1-ium-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate CAS Name: 2,3-dihydroxybutanedioic acid; N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamic acid [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] ester IUPAC Name: 2,3-dihydroxybutanedioic acid; [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate Traditional Name: N-(3-fluorophenyl)-N-(3,4,5-trifluorobenzyl)carbamic acid [1-[2-keto-2-(2-thienyl)ethyl]quinuclidin-1-ium-3-yl] ester; tartaric acid Formula: C31H31F4N2O9S+ MolecularWeight: 683.644453

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C[N+]2(CCC1C(C2)OC(=O)N(CC3=CC(=C(C(=C3)F)F)F)C4=CC(=CC=C4)F)CC(=O)C5=CC=CS5.C(C(C(=O)O)O)(C(=O)O)O

Isomeric SMILES

C1C[N+]2(CCC1C(C2)OC(=O)N(CC3=CC(=C(C(=C3)F)F)F)C4=CC(=CC=C4)F)CC(=O)C5=CC=CS5.C(C(C(=O)O)O)(C(=O)O)O

InChI

InChI=1S/C27H25F4N2O3S.C4H6O6/c28-19-3-1-4-20(13-19)32(14-17-11-21(29)26(31)22(30)12-17)27(35)36-24-16-33(8-6-18(24)7-9-33)15-23(34)25-5-2-10-37-25;5-1(3(7)8)2(6)4(9)10/h1-5,10-13,18,24H,6-9,14-16H2;1-2,5-6H,(H,7,8)(H,9,10)/q+1;