(Z)-3-[(3,5-dimethylphenyl)amino]-1-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one

Systemtic Name: (Z)-3-[(3,5-dimethylphenyl)amino]-1-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one Openeye Name: (Z)-1-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-3-(3,5-dimethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one CAS Name: (Z)-3-(3,5-dimethylanilino)-1-(2,5-dimethyl-1-prop-2-enyl-3-pyrrolyl)-3-mercapto-2-(1-pyridin-1-iumyl)-2-propen-1-one IUPAC Name: (Z)-3-(3,5-dimethylanilino)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-pyridin-1-ium-1-yl-3-sulfanylprop-2-en-1-one Traditional Name: (Z)-1-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-3-(3,5-dimethylanilino)-3-mercapto-2-pyridin-1-ium-1-yl-prop-2-en-1-one Formula: C25H28N3OS+ MolecularWeight: 418.57432

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H27N3OS/c1-6-10-28-19(4)16-22(20(28)5)24(29)23(27-11-8-7-9-12-27)25(30)26-21-14-17(2)13-18(3)15-21/h6-9,11-16H,1,10H2,2-5H3,(H-,26,29,30)/p+1