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

Systemtic Name: 3-(4-tert-butylphenyl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxidanylidene-propanethioamide Openeye Name: 3-(4-tert-butylphenyl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxo-propanethioamide CAS Name: 3-(4-tert-butylphenyl)-N-ethyl-2-[3-(hydroxymethyl)-1-pyridin-1-iumyl]-3-oxopropanethioamide IUPAC Name: 3-(4-tert-butylphenyl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide Traditional Name: 3-(4-tert-butylphenyl)-N-ethyl-3-keto-2-(3-methylolpyridin-1-ium-1-yl)thiopropionamide Formula: C21H27N2O2S+ MolecularWeight: 371.51628

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Descriptors Computed from Structure

Canonical SMILES:

CCNC(=S)C(C(=O)C1=CC=C(C=C1)C(C)(C)C)[N+]2=CC=CC(=C2)CO

Isomeric SMILES

CCNC(=S)C(C(=O)C1=CC=C(C=C1)C(C)(C)C)[N+]2=CC=CC(=C2)CO

InChI

InChI=1S/C21H26N2O2S/c1-5-22-20(26)18(23-12-6-7-15(13-23)14-24)19(25)16-8-10-17(11-9-16)21(2,3)4/h6-13,18,24H,5,14H2,1-4H3/p+1