1-(4-tert-butylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-phenylazanyl-3-sulfanyl-prop-2-en-1-one

Systemtic Name: 1-(4-tert-butylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-phenylazanyl-3-sulfanyl-prop-2-en-1-one Openeye Name: 3-anilino-1-(4-tert-butylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanyl-prop-2-en-1-one CAS Name: 3-anilino-1-(4-tert-butylphenyl)-2-[3-(hydroxymethyl)-1-pyridin-1-iumyl]-3-mercapto-2-propen-1-one IUPAC Name: 3-anilino-1-(4-tert-butylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylprop-2-en-1-one Traditional Name: 3-anilino-1-(4-tert-butylphenyl)-3-mercapto-2-(3-methylolpyridin-1-ium-1-yl)prop-2-en-1-one Formula: C25H27N2O2S+ MolecularWeight: 419.55908

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C(=O)C(=C(NC2=CC=CC=C2)S)[N+]3=CC=CC(=C3)CO

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C(=O)C(=C(NC2=CC=CC=C2)S)[N+]3=CC=CC(=C3)CO

InChI

InChI=1S/C25H26N2O2S/c1-25(2,3)20-13-11-19(12-14-20)23(29)22(27-15-7-8-18(16-27)17-28)24(30)26-21-9-5-4-6-10-21/h4-16,28H,17H2,1-3H3,(H-,26,29,30)/p+1