N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-yl-ethyl]-4-methylsulfanyl-3-nitro-benzamide

Systemtic Name: N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-yl-ethyl]-4-methylsulfanyl-3-nitro-benzamide Openeye Name: N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-yl-ethyl]-4-methylsulfanyl-3-nitro-benzamide CAS Name: N-[(2R)-2-(4-methoxyphenyl)-2-(1-pyrrolidin-1-iumyl)ethyl]-4-(methylthio)-3-nitrobenzamide IUPAC Name: N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-4-methylsulfanyl-3-nitrobenzamide Traditional Name: N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-yl-ethyl]-4-(methylthio)-3-nitro-benzamide Formula: C21H26N3O4S+ MolecularWeight: 416.51384

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C(CNC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-])[NH+]3CCCC3

Isomeric SMILES

COC1=CC=C(C=C1)[C@H](CNC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-])[NH+]3CCCC3

InChI

InChI=1S/C21H25N3O4S/c1-28-17-8-5-15(6-9-17)19(23-11-3-4-12-23)14-22-21(25)16-7-10-20(29-2)18(13-16)24(26)27/h5-10,13,19H,3-4,11-12,14H2,1-2H3,(H,22,25)/p+1/t19-/m0/s1