(E)-1-(4-methyl-3-nitro-phenyl)-3-(2-morpholin-4-ylethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-prop-1-en-1-olate

Systemtic Name: (E)-1-(4-methyl-3-nitro-phenyl)-3-(2-morpholin-4-ylethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-prop-1-en-1-olate Openeye Name: (E)-1-(4-methyl-3-nitro-phenyl)-3-(2-morpholinoethylamino)-2-pyridin-1-ium-1-yl-3-thioxo-prop-1-en-1-olate CAS Name: (E)-1-(4-methyl-3-nitrophenyl)-3-[2-(4-morpholinyl)ethylamino]-2-(1-pyridin-1-iumyl)-3-sulfanylidene-1-propen-1-olate IUPAC Name: (E)-1-(4-methyl-3-nitrophenyl)-3-(2-morpholin-4-ylethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate Traditional Name: (E)-1-(4-methyl-3-nitro-phenyl)-3-(2-morpholinoethylamino)-2-pyridin-1-ium-1-yl-3-thioxo-prop-1-en-1-olate Formula: C21H24N4O4S MolecularWeight: 428.50466

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=C(C(=S)NCCN2CCOCC2)[N+]3=CC=CC=C3)[O-])[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)/C(=C(/C(=S)NCCN2CCOCC2)\[N+]3=CC=CC=C3)/[O-])[N+](=O)[O-]

InChI

InChI=1S/C21H24N4O4S/c1-16-5-6-17(15-18(16)25(27)28)20(26)19(24-8-3-2-4-9-24)21(30)22-7-10-23-11-13-29-14-12-23/h2-6,8-9,15H,7,10-14H2,1H3,(H-,22,26,30)