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

Systemtic Name: 3-[(3,5-dimethylphenyl)amino]-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one Openeye Name: 3-(3,5-dimethylanilino)-1-[2,5-dimethyl-1-(2-thienylmethyl)pyrrol-3-yl]-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one CAS Name: 3-(3,5-dimethylanilino)-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)-3-pyrrolyl]-3-mercapto-2-(1-pyridin-1-iumyl)-2-propen-1-one IUPAC Name: 3-(3,5-dimethylanilino)-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-pyridin-1-ium-1-yl-3-sulfanylprop-2-en-1-one Traditional Name: 3-(3,5-dimethylanilino)-1-[2,5-dimethyl-1-(2-thenyl)pyrrol-3-yl]-3-mercapto-2-pyridin-1-ium-1-yl-prop-2-en-1-one Formula: C27H28N3OS2+ MolecularWeight: 474.66072

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)NC(=C(C(=O)C2=C(N(C(=C2)C)CC3=CC=CS3)C)[N+]4=CC=CC=C4)S)C

Isomeric SMILES

CC1=CC(=CC(=C1)NC(=C(C(=O)C2=C(N(C(=C2)C)CC3=CC=CS3)C)[N+]4=CC=CC=C4)S)C

InChI

InChI=1S/C27H27N3OS2/c1-18-13-19(2)15-22(14-18)28-27(32)25(29-10-6-5-7-11-29)26(31)24-16-20(3)30(21(24)4)17-23-9-8-12-33-23/h5-16H,17H2,1-4H3,(H-,28,31,32)/p+1