1-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-4-pyrimidin-2-yl-1,4-diazepan-1-ium

Systemtic Name: 1-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-4-pyrimidin-2-yl-1,4-diazepan-1-ium Openeye Name: 1-[[5-(benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-4-pyrimidin-2-yl-1,4-diazepan-1-ium CAS Name: 1-[[5-(2-benzofuranyl)-1H-pyrazol-4-yl]methyl]-4-(2-pyrimidinyl)-1,4-diazepan-1-ium IUPAC Name: 1-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-4-pyrimidin-2-yl-1,4-diazepan-1-ium Traditional Name: 1-[[5-(benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-4-(2-pyrimidyl)-1,4-diazepan-1-ium Formula: C21H23N6O+ MolecularWeight: 375.44692

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C2=NC=CC=N2)CC3=C(NN=C3)C4=CC5=CC=CC=C5O4

Isomeric SMILES

C1C[NH+](CCN(C1)C2=NC=CC=N2)CC3=C(NN=C3)C4=CC5=CC=CC=C5O4

InChI

InChI=1S/C21H22N6O/c1-2-6-18-16(5-1)13-19(28-18)20-17(14-24-25-20)15-26-9-4-10-27(12-11-26)21-22-7-3-8-23-21/h1-3,5-8,13-14H,4,9-12,15H2,(H,24,25)/p+1