2-[3-[2-cyclohexyl-5-(phenoxymethyl)pyrazol-3-yl]pyridin-1-ium-1-yl]-1-thiophen-2-yl-ethanone chloride

Systemtic Name: 2-[3-[2-cyclohexyl-5-(phenoxymethyl)pyrazol-3-yl]pyridin-1-ium-1-yl]-1-thiophen-2-yl-ethanone chloride Openeye Name: 2-[3-[2-cyclohexyl-5-(phenoxymethyl)pyrazol-3-yl]pyridin-1-ium-1-yl]-1-(2-thienyl)ethanone chloride CAS Name: 2-[3-[2-cyclohexyl-5-(phenoxymethyl)-3-pyrazolyl]-1-pyridin-1-iumyl]-1-thiophen-2-ylethanone chloride IUPAC Name: 2-[3-[2-cyclohexyl-5-(phenoxymethyl)pyrazol-3-yl]pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone chloride Traditional Name: 2-[3-[2-cyclohexyl-5-(phenoxymethyl)pyrazol-3-yl]pyridin-1-ium-1-yl]-1-(2-thienyl)ethanone chloride Formula: C27H28ClN3O2S MolecularWeight: 494.04812

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)N2C(=CC(=N2)COC3=CC=CC=C3)C4=C[N+](=CC=C4)CC(=O)C5=CC=CS5.[Cl-]

Isomeric SMILES

C1CCC(CC1)N2C(=CC(=N2)COC3=CC=CC=C3)C4=C[N+](=CC=C4)CC(=O)C5=CC=CS5.[Cl-]

InChI

InChI=1S/C27H28N3O2S.ClH/c31-26(27-14-8-16-33-27)19-29-15-7-9-21(18-29)25-17-22(20-32-24-12-5-2-6-13-24)28-30(25)23-10-3-1-4-11-23;/h2,5-9,12-18,23H,1,3-4,10-11,19-20H2;1H/q+1;/p-1