1-[1-(4-fluorophenyl)-2,5-dimethyl-pyrrol-3-yl]-3-[(phenylmethyl)amino]-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one

Systemtic Name: 1-[1-(4-fluorophenyl)-2,5-dimethyl-pyrrol-3-yl]-3-[(phenylmethyl)amino]-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one Openeye Name: 3-(benzylamino)-1-[1-(4-fluorophenyl)-2,5-dimethyl-pyrrol-3-yl]-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one CAS Name: 1-[1-(4-fluorophenyl)-2,5-dimethyl-3-pyrrolyl]-3-mercapto-3-[(phenylmethyl)amino]-2-(1-pyridin-1-iumyl)-2-propen-1-one IUPAC Name: 3-(benzylamino)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-pyridin-1-ium-1-yl-3-sulfanylprop-2-en-1-one Traditional Name: 3-(benzylamino)-1-[1-(4-fluorophenyl)-2,5-dimethyl-pyrrol-3-yl]-3-mercapto-2-pyridin-1-ium-1-yl-prop-2-en-1-one Formula: C27H25FN3OS+ MolecularWeight: 458.570303

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C2=CC=C(C=C2)F)C)C(=O)C(=C(NCC3=CC=CC=C3)S)[N+]4=CC=CC=C4

Isomeric SMILES

CC1=CC(=C(N1C2=CC=C(C=C2)F)C)C(=O)C(=C(NCC3=CC=CC=C3)S)[N+]4=CC=CC=C4

InChI

InChI=1S/C27H24FN3OS/c1-19-17-24(20(2)31(19)23-13-11-22(28)12-14-23)26(32)25(30-15-7-4-8-16-30)27(33)29-18-21-9-5-3-6-10-21/h3-17H,18H2,1-2H3,(H-,29,32,33)/p+1