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

Systemtic Name: 2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-1-(4-nitrophenyl)-3-phenylazanyl-3-sulfanyl-prop-2-en-1-one Openeye Name: 3-anilino-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-1-(4-nitrophenyl)-3-sulfanyl-prop-2-en-1-one CAS Name: 3-anilino-2-[3-(hydroxymethyl)-1-pyridin-1-iumyl]-3-mercapto-1-(4-nitrophenyl)-2-propen-1-one IUPAC Name: 3-anilino-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-1-(4-nitrophenyl)-3-sulfanylprop-2-en-1-one Traditional Name: 3-anilino-3-mercapto-2-(3-methylolpyridin-1-ium-1-yl)-1-(4-nitrophenyl)prop-2-en-1-one Formula: C21H18N3O4S+ MolecularWeight: 408.45032

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H17N3O4S/c25-14-15-5-4-12-23(13-15)19(21(29)22-17-6-2-1-3-7-17)20(26)16-8-10-18(11-9-16)24(27)28/h1-13,25H,14H2,(H-,22,26,29)/p+1