3-[(2,6-dimethylphenyl)amino]-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanyl-1-thiophen-2-yl-prop-2-en-1-one

Systemtic Name: 3-[(2,6-dimethylphenyl)amino]-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanyl-1-thiophen-2-yl-prop-2-en-1-one Openeye Name: 3-(2,6-dimethylanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanyl-1-(2-thienyl)prop-2-en-1-one CAS Name: 3-(2,6-dimethylanilino)-2-[3-(hydroxymethyl)-1-pyridin-1-iumyl]-3-mercapto-1-thiophen-2-yl-2-propen-1-one IUPAC Name: 3-(2,6-dimethylanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanyl-1-thiophen-2-ylprop-2-en-1-one Traditional Name: 3-(2,6-dimethylanilino)-3-mercapto-2-(3-methylolpyridin-1-ium-1-yl)-1-(2-thienyl)prop-2-en-1-one Formula: C21H21N2O2S2+ MolecularWeight: 397.53364

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)C)NC(=C(C(=O)C2=CC=CS2)[N+]3=CC=CC(=C3)CO)S

Isomeric SMILES

CC1=C(C(=CC=C1)C)NC(=C(C(=O)C2=CC=CS2)[N+]3=CC=CC(=C3)CO)S

InChI

InChI=1S/C21H20N2O2S2/c1-14-6-3-7-15(2)18(14)22-21(26)19(20(25)17-9-5-11-27-17)23-10-4-8-16(12-23)13-24/h3-12,24H,13H2,1-2H3,(H-,22,25,26)/p+1