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

Systemtic Name: 3-(2-morpholin-4-ylethylamino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one Openeye Name: 3-(2-morpholinoethylamino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one CAS Name: 3-mercapto-3-[2-(4-morpholinyl)ethylamino]-1-(3-nitrophenyl)-2-(1-pyridin-1-iumyl)-2-propen-1-one IUPAC Name: 3-(2-morpholin-4-ylethylamino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylprop-2-en-1-one Traditional Name: 3-mercapto-3-(2-morpholinoethylamino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-prop-2-en-1-one Formula: C20H23N4O4S+ MolecularWeight: 415.48602

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Descriptors Computed from Structure

Canonical SMILES:

C1COCCN1CCNC(=C(C(=O)C2=CC(=CC=C2)[N+](=O)[O-])[N+]3=CC=CC=C3)S

Isomeric SMILES

C1COCCN1CCNC(=C(C(=O)C2=CC(=CC=C2)[N+](=O)[O-])[N+]3=CC=CC=C3)S

InChI

InChI=1S/C20H22N4O4S/c25-19(16-5-4-6-17(15-16)24(26)27)18(23-8-2-1-3-9-23)20(29)21-7-10-22-11-13-28-14-12-22/h1-6,8-9,15H,7,10-14H2,(H-,21,25,29)/p+1