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

Systemtic Name: N-phenyl-2-[(3S)-3-(2-piperidin-1-yl-2-thiophen-2-yl-propanoyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate Openeye Name: N-phenyl-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]-N-phenylethanimidate IUPAC Name: N-phenyl-2-[(3S)-3-(2-piperidin-1-yl-2-thiophen-2-ylpropanoyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate Traditional Name: N-phenyl-2-[(3S)-3-[2-piperidino-2-(2-thienyl)propanoyl]oxyquinuclidin-1-ium-1-yl]acetimidate Formula: C27H35N3O3S MolecularWeight: 481.6501

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC(C1=CC=CS1)(C(=O)O[C@@H]2C[N+]3(CCC2CC3)CC(=NC4=CC=CC=C4)[O-])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/t21?,23-,27?,30?/m1/s1