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

Systemtic Name: [(3S)-1-(2-oxidanylidene-2-phenylazanyl-ethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-yl-propanoate Openeye Name: [(3S)-1-(2-anilino-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-anilino-2-oxoethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] ester IUPAC Name: [(3S)-1-(2-anilino-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-anilino-2-keto-ethyl)quinuclidin-1-ium-3-yl] ester Formula: C27H36N3O3S+ MolecularWeight: 482.65804

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=CS1)(C(=O)OC2C[N+]3(CCC2CC3)CC(=O)NC4=CC=CC=C4)N5CCCCC5

Isomeric SMILES

CC(C1=CC=CS1)(C(=O)O[C@@H]2C[N+]3(CCC2CC3)CC(=O)NC4=CC=CC=C4)N5CCCCC5

InChI

InChI=1S/C27H35N3O3S/c1-27(24-11-8-18-34-24,29-14-6-3-7-15-29)26(32)33-23-19-30(16-12-21(23)13-17-30)20-25(31)28-22-9-4-2-5-10-22/h2,4-5,8-11,18,21,23H,3,6-7,12-17,19-20H2,1H3/p+1/t21?,23-,27?,30?/m1/s1