4-decanoyl-5-methyl-2-phenyl-pyrazole-3-carboxylate; nickel(2+)

Systemtic Name: 4-decanoyl-5-methyl-2-phenyl-pyrazole-3-carboxylate; nickel(2+) Openeye Name: nickelous 4-decanoyl-5-methyl-2-phenyl-pyrazole-3-carboxylate CAS Name: 5-methyl-4-(1-oxodecyl)-2-phenyl-3-pyrazolecarboxylate; nickel(2+) IUPAC Name: 4-decanoyl-5-methyl-2-phenylpyrazole-3-carboxylate; nickel(2+) Traditional Name: nickelous 4-capryl-5-methyl-2-phenyl-pyrazole-3-carboxylate Formula: C42H54N4NiO6 MolecularWeight: 769.59476

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCC(=O)C1=C(N(N=C1C)C2=CC=CC=C2)C(=O)[O-].CCCCCCCCCC(=O)C1=C(N(N=C1C)C2=CC=CC=C2)C(=O)[O-].[Ni+2]

Isomeric SMILES

CCCCCCCCCC(=O)C1=C(N(N=C1C)C2=CC=CC=C2)C(=O)[O-].CCCCCCCCCC(=O)C1=C(N(N=C1C)C2=CC=CC=C2)C(=O)[O-].[Ni+2]

InChI

InChI=1S/2C21H28N2O3.Ni/c2*1-3-4-5-6-7-8-12-15-18(24)19-16(2)22-23(20(19)21(25)26)17-13-10-9-11-14-17;/h2*9-11,13-14H,3-8,12,15H2,1-2H3,(H,25,26);/q;;+2/p-2