(2S,4R)-N,N-dimethyl-1-[(2-prop-2-enoxyphenyl)methyl]-4-pyridin-2-ylsulfanyl-pyrrolidin-1-ium-2-carboxamide

Systemtic Name: (2S,4R)-N,N-dimethyl-1-[(2-prop-2-enoxyphenyl)methyl]-4-pyridin-2-ylsulfanyl-pyrrolidin-1-ium-2-carboxamide Openeye Name: (2S,4R)-1-[(2-allyloxyphenyl)methyl]-N,N-dimethyl-4-(2-pyridylsulfanyl)pyrrolidin-1-ium-2-carboxamide CAS Name: (2S,4R)-N,N-dimethyl-1-[(2-prop-2-enoxyphenyl)methyl]-4-(2-pyridinylthio)-2-pyrrolidin-1-iumcarboxamide IUPAC Name: (2S,4R)-N,N-dimethyl-1-[(2-prop-2-enoxyphenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-1-ium-2-carboxamide Traditional Name: (2S,4R)-1-(2-allyloxybenzyl)-N,N-dimethyl-4-(2-pyridylthio)pyrrolidin-1-ium-2-carboxamide Formula: C22H28N3O2S+ MolecularWeight: 398.54162

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C(=O)C1CC(C[NH+]1CC2=CC=CC=C2OCC=C)SC3=CC=CC=N3

Isomeric SMILES

CN(C)C(=O)[C@@H]1C[C@H](C[NH+]1CC2=CC=CC=C2OCC=C)SC3=CC=CC=N3

InChI

InChI=1S/C22H27N3O2S/c1-4-13-27-20-10-6-5-9-17(20)15-25-16-18(14-19(25)22(26)24(2)3)28-21-11-7-8-12-23-21/h4-12,18-19H,1,13-16H2,2-3H3/p+1/t18-,19+/m1/s1