2-[3-[2-cyclohexyl-5-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]pyridin-1-ium-1-yl]-1-thiophen-2-yl-ethanone bromide

Systemtic Name: 2-[3-[2-cyclohexyl-5-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]pyridin-1-ium-1-yl]-1-thiophen-2-yl-ethanone bromide Openeye Name: 2-[3-[2-cyclohexyl-5-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]pyridin-1-ium-1-yl]-1-(2-thienyl)ethanone bromide CAS Name: 2-[3-[2-cyclohexyl-5-[(3,5-dimethyl-1-pyrazolyl)methyl]-3-pyrazolyl]-1-pyridin-1-iumyl]-1-thiophen-2-ylethanone bromide IUPAC Name: 2-[3-[2-cyclohexyl-5-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone bromide Traditional Name: 2-[3-[2-cyclohexyl-5-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]pyridin-1-ium-1-yl]-1-(2-thienyl)ethanone bromide Formula: C26H30BrN5OS MolecularWeight: 540.5183

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NN1CC2=NN(C(=C2)C3=C[N+](=CC=C3)CC(=O)C4=CC=CS4)C5CCCCC5)C.[Br-]

Isomeric SMILES

CC1=CC(=NN1CC2=NN(C(=C2)C3=C[N+](=CC=C3)CC(=O)C4=CC=CS4)C5CCCCC5)C.[Br-]

InChI

InChI=1S/C26H30N5OS.BrH/c1-19-14-20(2)30(27-19)17-22-15-24(31(28-22)23-9-4-3-5-10-23)21-8-6-12-29(16-21)18-25(32)26-11-7-13-33-26;/h6-8,11-16,23H,3-5,9-10,17-18H2,1-2H3;1H/q+1;/p-1