(2R)-3-(3,4-dimethylphenyl)-N-(furan-2-ylmethyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxidanylidene-propanethioamide

Systemtic Name: (2R)-3-(3,4-dimethylphenyl)-N-(furan-2-ylmethyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxidanylidene-propanethioamide Openeye Name: (2R)-3-(3,4-dimethylphenyl)-N-(2-furylmethyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxo-propanethioamide CAS Name: (2R)-3-(3,4-dimethylphenyl)-N-(2-furanylmethyl)-2-[3-(hydroxymethyl)-1-pyridin-1-iumyl]-3-oxopropanethioamide IUPAC Name: (2R)-3-(3,4-dimethylphenyl)-N-(furan-2-ylmethyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide Traditional Name: (2R)-3-(3,4-dimethylphenyl)-N-(2-furfuryl)-3-keto-2-(3-methylolpyridin-1-ium-1-yl)thiopropionamide Formula: C22H23N2O3S+ MolecularWeight: 395.49462

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)C(C(=S)NCC2=CC=CO2)[N+]3=CC=CC(=C3)CO)C

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)[C@H](C(=S)NCC2=CC=CO2)[N+]3=CC=CC(=C3)CO)C

InChI

InChI=1S/C22H22N2O3S/c1-15-7-8-18(11-16(15)2)21(26)20(24-9-3-5-17(13-24)14-25)22(28)23-12-19-6-4-10-27-19/h3-11,13,20,25H,12,14H2,1-2H3/p+1/t20-/m1/s1