6-butyl-2,3-bis(oxidanyl)benzoate; N5,N6-diphenyltridecane-5,6-diimine; nickel(2+)

Systemtic Name: 6-butyl-2,3-bis(oxidanyl)benzoate; N5,N6-diphenyltridecane-5,6-diimine; nickel(2+) Openeye Name: nickelous; 6-butyl-2,3-dihydroxy-benzoate; N5,N6-diphenyltridecane-5,6-diimine CAS Name: 6-butyl-2,3-dihydroxybenzoate; N5,N6-diphenyltridecane-5,6-diimine; nickel(2+) IUPAC Name: 6-butyl-2,3-dihydroxybenzoate; 5-N,6-N-diphenyltridecane-5,6-diimine; nickel(2+) Traditional Name: nickelous; 6-butyl-2,3-dihydroxy-benzoate; 1-(C-butyl-N-phenyl-carbonimidoyl)octylidene-phenyl-amine Formula: C47H60N2NiO8 MolecularWeight: 839.6813

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC(=NC1=CC=CC=C1)C(=NC2=CC=CC=C2)CCCC.CCCCC1=C(C(=C(C=C1)O)O)C(=O)[O-].CCCCC1=C(C(=C(C=C1)O)O)C(=O)[O-].[Ni+2]

Isomeric SMILES

CCCCCCCC(=NC1=CC=CC=C1)C(=NC2=CC=CC=C2)CCCC.CCCCC1=C(C(=C(C=C1)O)O)C(=O)[O-].CCCCC1=C(C(=C(C=C1)O)O)C(=O)[O-].[Ni+2]

InChI

InChI=1S/C25H34N2.2C11H14O4.Ni/c1-3-5-7-8-15-21-25(27-23-18-13-10-14-19-23)24(20-6-4-2)26-22-16-11-9-12-17-22;2*1-2-3-4-7-5-6-8(12)10(13)9(7)11(14)15;/h9-14,16-19H,3-8,15,20-21H2,1-2H3;2*5-6,12-13H,2-4H2,1H3,(H,14,15);/q;;;+2/p-2