2-[3-[5-(phenylmethyl)-2-pyridin-2-yl-pyrazol-3-yl]pyridin-1-ium-1-yl]-1-thiophen-2-yl-ethanone bromide

Systemtic Name: 2-[3-[5-(phenylmethyl)-2-pyridin-2-yl-pyrazol-3-yl]pyridin-1-ium-1-yl]-1-thiophen-2-yl-ethanone bromide Openeye Name: 2-[3-[5-benzyl-2-(2-pyridyl)pyrazol-3-yl]pyridin-1-ium-1-yl]-1-(2-thienyl)ethanone bromide CAS Name: 2-[3-[5-(phenylmethyl)-2-(2-pyridinyl)-3-pyrazolyl]-1-pyridin-1-iumyl]-1-thiophen-2-ylethanone bromide IUPAC Name: 2-[3-(5-benzyl-2-pyridin-2-ylpyrazol-3-yl)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone bromide Traditional Name: 2-[3-[5-benzyl-2-(2-pyridyl)pyrazol-3-yl]pyridin-1-ium-1-yl]-1-(2-thienyl)ethanone bromide Formula: C26H21BrN4OS MolecularWeight: 517.44014

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC2=NN(C(=C2)C3=C[N+](=CC=C3)CC(=O)C4=CC=CS4)C5=CC=CC=N5.[Br-]

Isomeric SMILES

C1=CC=C(C=C1)CC2=NN(C(=C2)C3=C[N+](=CC=C3)CC(=O)C4=CC=CS4)C5=CC=CC=N5.[Br-]

InChI

InChI=1S/C26H21N4OS.BrH/c31-24(25-11-7-15-32-25)19-29-14-6-10-21(18-29)23-17-22(16-20-8-2-1-3-9-20)28-30(23)26-12-4-5-13-27-26;/h1-15,17-18H,16,19H2;1H/q+1;/p-1