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

Systemtic Name: 2-[3-[5-(2-cyclohexylethyl)-2-phenyl-pyrazol-3-yl]pyridin-1-ium-1-yl]-1-thiophen-2-yl-ethanone bromide Openeye Name: 2-[3-[5-(2-cyclohexylethyl)-2-phenyl-pyrazol-3-yl]pyridin-1-ium-1-yl]-1-(2-thienyl)ethanone bromide CAS Name: 2-[3-[5-(2-cyclohexylethyl)-2-phenyl-3-pyrazolyl]-1-pyridin-1-iumyl]-1-thiophen-2-ylethanone bromide IUPAC Name: 2-[3-[5-(2-cyclohexylethyl)-2-phenylpyrazol-3-yl]pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone bromide Traditional Name: 2-[3-[5-(2-cyclohexylethyl)-2-phenyl-pyrazol-3-yl]pyridin-1-ium-1-yl]-1-(2-thienyl)ethanone bromide Formula: C28H30BrN3OS MolecularWeight: 536.5263

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)CCC2=NN(C(=C2)C3=C[N+](=CC=C3)CC(=O)C4=CC=CS4)C5=CC=CC=C5.[Br-]

Isomeric SMILES

C1CCC(CC1)CCC2=NN(C(=C2)C3=C[N+](=CC=C3)CC(=O)C4=CC=CS4)C5=CC=CC=C5.[Br-]

InChI

InChI=1S/C28H30N3OS.BrH/c32-27(28-14-8-18-33-28)21-30-17-7-11-23(20-30)26-19-24(16-15-22-9-3-1-4-10-22)29-31(26)25-12-5-2-6-13-25;/h2,5-8,11-14,17-20,22H,1,3-4,9-10,15-16,21H2;1H/q+1;/p-1