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

Systemtic Name: 3-(ethylamino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-1-(4-methyl-3-nitro-phenyl)-3-sulfanyl-prop-2-en-1-one Openeye Name: 3-(ethylamino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-1-(4-methyl-3-nitro-phenyl)-3-sulfanyl-prop-2-en-1-one CAS Name: 3-(ethylamino)-2-[3-(hydroxymethyl)-1-pyridin-1-iumyl]-3-mercapto-1-(4-methyl-3-nitrophenyl)-2-propen-1-one IUPAC Name: 3-(ethylamino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-1-(4-methyl-3-nitrophenyl)-3-sulfanylprop-2-en-1-one Traditional Name: 3-(ethylamino)-3-mercapto-1-(4-methyl-3-nitro-phenyl)-2-(3-methylolpyridin-1-ium-1-yl)prop-2-en-1-one Formula: C18H20N3O4S+ MolecularWeight: 374.4341

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H19N3O4S/c1-3-19-18(26)16(20-8-4-5-13(10-20)11-22)17(23)14-7-6-12(2)15(9-14)21(24)25/h4-10,22H,3,11H2,1-2H3,(H-,19,23,26)/p+1