6-[[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]carbonyl]pyridazin-3-olate

Systemtic Name: 6-[[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]carbonyl]pyridazin-3-olate Openeye Name: 6-(4-benzyl-1,4-diazepan-4-ium-1-carbonyl)pyridazin-3-olate CAS Name: 6-[oxo-[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]methyl]-3-pyridazinolate IUPAC Name: 6-(4-benzyl-1,4-diazepan-4-ium-1-carbonyl)pyridazin-3-olate Traditional Name: 6-(4-benzyl-1,4-diazepan-4-ium-1-carbonyl)pyridazin-3-olate Formula: C17H20N4O2 MolecularWeight: 312.3663

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C(=O)C2=NN=C(C=C2)[O-])CC3=CC=CC=C3

Isomeric SMILES

C1C[NH+](CCN(C1)C(=O)C2=NN=C(C=C2)[O-])CC3=CC=CC=C3

InChI

InChI=1S/C17H20N4O2/c22-16-8-7-15(18-19-16)17(23)21-10-4-9-20(11-12-21)13-14-5-2-1-3-6-14/h1-3,5-8H,4,9-13H2,(H,19,22)