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

Systemtic Name: (Z)-1-(3,4-dimethylphenyl)-3-(3-morpholin-4-ylpropylamino)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one Openeye Name: (Z)-1-(3,4-dimethylphenyl)-3-(3-morpholinopropylamino)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one CAS Name: (Z)-1-(3,4-dimethylphenyl)-3-mercapto-3-[3-(4-morpholinyl)propylamino]-2-(1-pyridin-1-iumyl)-2-propen-1-one IUPAC Name: (Z)-1-(3,4-dimethylphenyl)-3-(3-morpholin-4-ylpropylamino)-2-pyridin-1-ium-1-yl-3-sulfanylprop-2-en-1-one Traditional Name: (Z)-1-(3,4-dimethylphenyl)-3-mercapto-3-(3-morpholinopropylamino)-2-pyridin-1-ium-1-yl-prop-2-en-1-one Formula: C23H30N3O2S+ MolecularWeight: 412.5682

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)C(=C(NCCCN2CCOCC2)S)[N+]3=CC=CC=C3)C

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)/C(=C(\NCCCN2CCOCC2)/S)/[N+]3=CC=CC=C3)C

InChI

InChI=1S/C23H29N3O2S/c1-18-7-8-20(17-19(18)2)22(27)21(26-11-4-3-5-12-26)23(29)24-9-6-10-25-13-15-28-16-14-25/h3-5,7-8,11-12,17H,6,9-10,13-16H2,1-2H3,(H-,24,27,29)/p+1