2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-1-(4-methyl-3-nitro-phenyl)-3-(prop-2-enylamino)-3-sulfanyl-prop-2-en-1-one

Systemtic Name: 2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-1-(4-methyl-3-nitro-phenyl)-3-(prop-2-enylamino)-3-sulfanyl-prop-2-en-1-one Openeye Name: 3-(allylamino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-1-(4-methyl-3-nitro-phenyl)-3-sulfanyl-prop-2-en-1-one CAS Name: 2-[3-(hydroxymethyl)-1-pyridin-1-iumyl]-3-mercapto-1-(4-methyl-3-nitrophenyl)-3-(prop-2-enylamino)-2-propen-1-one IUPAC Name: 2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-1-(4-methyl-3-nitrophenyl)-3-(prop-2-enylamino)-3-sulfanylprop-2-en-1-one Traditional Name: 3-(allylamino)-3-mercapto-1-(4-methyl-3-nitro-phenyl)-2-(3-methylolpyridin-1-ium-1-yl)prop-2-en-1-one Formula: C19H20N3O4S+ MolecularWeight: 386.4448

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)C(=C(NCC=C)S)[N+]2=CC=CC(=C2)CO)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)C(=C(NCC=C)S)[N+]2=CC=CC(=C2)CO)[N+](=O)[O-]

InChI

InChI=1S/C19H19N3O4S/c1-3-8-20-19(27)17(21-9-4-5-14(11-21)12-23)18(24)15-7-6-13(2)16(10-15)22(25)26/h3-7,9-11,23H,1,8,12H2,2H3,(H-,20,24,27)/p+1