2-[(3S)-3-(2-piperidin-1-yl-2-thiophen-2-yl-propanoyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate

Systemtic Name: 2-[(3S)-3-(2-piperidin-1-yl-2-thiophen-2-yl-propanoyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate Openeye Name: 2-[(3S)-3-[2-(1-piperidyl)-2-(2-thienyl)propanoyl]oxyquinuclidin-1-ium-1-yl]ethanimidate CAS Name: 2-[(3S)-3-[1-oxo-2-(1-piperidinyl)-2-thiophen-2-ylpropoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate IUPAC Name: 2-[(3S)-3-(2-piperidin-1-yl-2-thiophen-2-ylpropanoyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate Traditional Name: 2-[(3S)-3-[2-piperidino-2-(2-thienyl)propanoyl]oxyquinuclidin-1-ium-1-yl]acetimidate Formula: C21H31N3O3S MolecularWeight: 405.55414

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC(C1=CC=CS1)(C(=O)O[C@@H]2C[N+]3(CCC2CC3)CC(=N)[O-])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)/t16?,17-,21?,24?/m1/s1