1-[[3-(1-benzofuran-2-yl)-1-(phenylmethyl)pyrazol-4-yl]methyl]-4-pyridin-1-ium-4-yl-piperazin-1-ium

Systemtic Name: 1-[[3-(1-benzofuran-2-yl)-1-(phenylmethyl)pyrazol-4-yl]methyl]-4-pyridin-1-ium-4-yl-piperazin-1-ium Openeye Name: 1-[[3-(benzofuran-2-yl)-1-benzyl-pyrazol-4-yl]methyl]-4-pyridin-1-ium-4-yl-piperazin-1-ium CAS Name: 1-[[3-(2-benzofuranyl)-1-(phenylmethyl)-4-pyrazolyl]methyl]-4-(4-pyridin-1-iumyl)piperazin-1-ium IUPAC Name: 1-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-4-pyridin-1-ium-4-ylpiperazin-1-ium Traditional Name: 1-[[3-(benzofuran-2-yl)-1-benzyl-pyrazol-4-yl]methyl]-4-pyridin-1-ium-4-yl-piperazin-1-ium Formula: C28H29N5O+2 MolecularWeight: 451.56276

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CN(N=C2C3=CC4=CC=CC=C4O3)CC5=CC=CC=C5)C6=CC=[NH+]C=C6

Isomeric SMILES

C1CN(CC[NH+]1CC2=CN(N=C2C3=CC4=CC=CC=C4O3)CC5=CC=CC=C5)C6=CC=[NH+]C=C6

InChI

InChI=1S/C28H27N5O/c1-2-6-22(7-3-1)19-33-21-24(28(30-33)27-18-23-8-4-5-9-26(23)34-27)20-31-14-16-32(17-15-31)25-10-12-29-13-11-25/h1-13,18,21H,14-17,19-20H2/p+2