(2S)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxidanylidene-propanethioamide

Systemtic Name: (2S)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxidanylidene-propanethioamide Openeye Name: (2S)-3-(4-tert-butylphenyl)-N-(2-furylmethyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxo-propanethioamide CAS Name: (2S)-3-(4-tert-butylphenyl)-N-(2-furanylmethyl)-2-[3-(hydroxymethyl)-1-pyridin-1-iumyl]-3-oxopropanethioamide IUPAC Name: (2S)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide Traditional Name: (2S)-3-(4-tert-butylphenyl)-N-(2-furfuryl)-3-keto-2-(3-methylolpyridin-1-ium-1-yl)thiopropionamide Formula: C24H27N2O3S+ MolecularWeight: 423.54778

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C24H26N2O3S/c1-24(2,3)19-10-8-18(9-11-19)22(28)21(26-12-4-6-17(15-26)16-27)23(30)25-14-20-7-5-13-29-20/h4-13,15,21,27H,14,16H2,1-3H3/p+1/t21-/m0/s1