(E)-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-pyrrol-3-yl]-3-[(phenylmethyl)amino]-2-pyridin-1-ium-1-yl-3-sulfanylidene-prop-1-en-1-olate

Systemtic Name: (E)-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-pyrrol-3-yl]-3-[(phenylmethyl)amino]-2-pyridin-1-ium-1-yl-3-sulfanylidene-prop-1-en-1-olate Openeye Name: (E)-3-(benzylamino)-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-pyrrol-3-yl]-2-pyridin-1-ium-1-yl-3-thioxo-prop-1-en-1-olate CAS Name: (E)-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-3-pyrrolyl]-3-[(phenylmethyl)amino]-2-(1-pyridin-1-iumyl)-3-sulfanylidene-1-propen-1-olate IUPAC Name: (E)-3-(benzylamino)-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate Traditional Name: (E)-3-(benzylamino)-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-pyrrol-3-yl]-2-pyridin-1-ium-1-yl-3-thioxo-prop-1-en-1-olate Formula: C29H28FN3OS MolecularWeight: 485.615523

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CCC2=CC=C(C=C2)F)C)C(=C(C(=S)NCC3=CC=CC=C3)[N+]4=CC=CC=C4)[O-]

Isomeric SMILES

CC1=CC(=C(N1CCC2=CC=C(C=C2)F)C)/C(=C(/C(=S)NCC3=CC=CC=C3)\[N+]4=CC=CC=C4)/[O-]

InChI

InChI=1S/C29H28FN3OS/c1-21-19-26(22(2)33(21)18-15-23-11-13-25(30)14-12-23)28(34)27(32-16-7-4-8-17-32)29(35)31-20-24-9-5-3-6-10-24/h3-14,16-17,19H,15,18,20H2,1-2H3,(H-,31,34,35)