(Z)-2-(3-bromanylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)-3-[(3-methylphenyl)amino]-3-sulfanyl-prop-2-en-1-one

Systemtic Name: (Z)-2-(3-bromanylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)-3-[(3-methylphenyl)amino]-3-sulfanyl-prop-2-en-1-one Openeye Name: (Z)-2-(3-bromopyridin-1-ium-1-yl)-1-(4-methoxyphenyl)-3-(3-methylanilino)-3-sulfanyl-prop-2-en-1-one CAS Name: (Z)-2-(3-bromo-1-pyridin-1-iumyl)-3-mercapto-1-(4-methoxyphenyl)-3-(3-methylanilino)-2-propen-1-one IUPAC Name: (Z)-2-(3-bromopyridin-1-ium-1-yl)-1-(4-methoxyphenyl)-3-(3-methylanilino)-3-sulfanylprop-2-en-1-one Traditional Name: (Z)-2-(3-bromopyridin-1-ium-1-yl)-3-mercapto-1-(4-methoxyphenyl)-3-(m-toluidino)prop-2-en-1-one Formula: C22H20BrN2O2S+ MolecularWeight: 456.3754

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)NC(=C(C(=O)C2=CC=C(C=C2)OC)[N+]3=CC=CC(=C3)Br)S

Isomeric SMILES

CC1=CC(=CC=C1)N/C(=C(\C(=O)C2=CC=C(C=C2)OC)/[N+]3=CC=CC(=C3)Br)/S

InChI

InChI=1S/C22H19BrN2O2S/c1-15-5-3-7-18(13-15)24-22(28)20(25-12-4-6-17(23)14-25)21(26)16-8-10-19(27-2)11-9-16/h3-14H,1-2H3,(H-,24,26,28)/p+1