[(3S)-1-(2-azanyl-2-oxidanylidene-ethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-yl-propanoate

Systemtic Name: [(3S)-1-(2-azanyl-2-oxidanylidene-ethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-yl-propanoate Openeye Name: [(3S)-1-(2-amino-2-oxo-ethyl)quinuclidin-1-ium-3-yl] 2-(1-piperidyl)-2-(2-thienyl)propanoate CAS Name: 2-(1-piperidinyl)-2-thiophen-2-ylpropanoic acid [(3S)-1-(2-amino-2-oxoethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] ester IUPAC Name: [(3S)-1-(2-amino-2-oxoethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate Traditional Name: 2-piperidino-2-(2-thienyl)propionic acid [(3S)-1-(2-amino-2-keto-ethyl)quinuclidin-1-ium-3-yl] ester Formula: C21H32N3O3S+ MolecularWeight: 406.56208

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=CS1)(C(=O)OC2C[N+]3(CCC2CC3)CC(=O)N)N4CCCCC4

Isomeric SMILES

CC(C1=CC=CS1)(C(=O)O[C@@H]2C[N+]3(CCC2CC3)CC(=O)N)N4CCCCC4

InChI

InChI=1S/C21H31N3O3S/c1-21(18-6-5-13-28-18,23-9-3-2-4-10-23)20(26)27-17-14-24(15-19(22)25)11-7-16(17)8-12-24/h5-6,13,16-17H,2-4,7-12,14-15H2,1H3,(H-,22,25)/p+1/t16?,17-,21?,24?/m1/s1