3-(furan-2-ylmethylamino)-1-(4-methyl-3-nitro-phenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanyl-prop-2-en-1-one

Systemtic Name: 3-(furan-2-ylmethylamino)-1-(4-methyl-3-nitro-phenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanyl-prop-2-en-1-one Openeye Name: 3-(2-furylmethylamino)-1-(4-methyl-3-nitro-phenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanyl-prop-2-en-1-one CAS Name: 3-(2-furanylmethylamino)-3-mercapto-1-(4-methyl-3-nitrophenyl)-2-(3-methyl-1-pyridin-1-iumyl)-2-propen-1-one IUPAC Name: 3-(furan-2-ylmethylamino)-1-(4-methyl-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylprop-2-en-1-one Traditional Name: 3-(2-furfurylamino)-3-mercapto-1-(4-methyl-3-nitro-phenyl)-2-(3-methylpyridin-1-ium-1-yl)prop-2-en-1-one Formula: C21H20N3O4S+ MolecularWeight: 410.4662

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C[N+](=CC=C1)C(=C(NCC2=CC=CO2)S)C(=O)C3=CC(=C(C=C3)C)[N+](=O)[O-]

Isomeric SMILES

CC1=C[N+](=CC=C1)C(=C(NCC2=CC=CO2)S)C(=O)C3=CC(=C(C=C3)C)[N+](=O)[O-]

InChI

InChI=1S/C21H19N3O4S/c1-14-5-3-9-23(13-14)19(21(29)22-12-17-6-4-10-28-17)20(25)16-8-7-15(2)18(11-16)24(26)27/h3-11,13H,12H2,1-2H3,(H-,22,25,29)/p+1