1-(4-methyl-3-nitro-phenyl)-3-(2-morpholin-4-ylethylamino)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one

Systemtic Name: 1-(4-methyl-3-nitro-phenyl)-3-(2-morpholin-4-ylethylamino)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one Openeye Name: 1-(4-methyl-3-nitro-phenyl)-3-(2-morpholinoethylamino)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one CAS Name: 3-mercapto-1-(4-methyl-3-nitrophenyl)-3-[2-(4-morpholinyl)ethylamino]-2-(1-pyridin-1-iumyl)-2-propen-1-one IUPAC Name: 1-(4-methyl-3-nitrophenyl)-3-(2-morpholin-4-ylethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylprop-2-en-1-one Traditional Name: 3-mercapto-1-(4-methyl-3-nitro-phenyl)-3-(2-morpholinoethylamino)-2-pyridin-1-ium-1-yl-prop-2-en-1-one Formula: C21H25N4O4S+ MolecularWeight: 429.5126

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)C(=C(NCCN2CCOCC2)S)[N+]3=CC=CC=C3)[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)/p+1