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

Systemtic Name: 1-(3,4-dimethylphenyl)-3-(2-morpholin-4-ylethylamino)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one Openeye Name: 1-(3,4-dimethylphenyl)-3-(2-morpholinoethylamino)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one CAS Name: 1-(3,4-dimethylphenyl)-3-mercapto-3-[2-(4-morpholinyl)ethylamino]-2-(1-pyridin-1-iumyl)-2-propen-1-one IUPAC Name: 1-(3,4-dimethylphenyl)-3-(2-morpholin-4-ylethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylprop-2-en-1-one Traditional Name: 1-(3,4-dimethylphenyl)-3-mercapto-3-(2-morpholinoethylamino)-2-pyridin-1-ium-1-yl-prop-2-en-1-one Formula: C22H28N3O2S+ MolecularWeight: 398.54162

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H27N3O2S/c1-17-6-7-19(16-18(17)2)21(26)20(25-9-4-3-5-10-25)22(28)23-8-11-24-12-14-27-15-13-24/h3-7,9-10,16H,8,11-15H2,1-2H3,(H-,23,26,28)/p+1