2,3-bis(oxidanyl)-6-propyl-benzoate; N5,N6-diphenyltridec-7-yne-5,6-diimine; nickel(2+)

Systemtic Name: 2,3-bis(oxidanyl)-6-propyl-benzoate; N5,N6-diphenyltridec-7-yne-5,6-diimine; nickel(2+) Openeye Name: nickelous; 2,3-dihydroxy-6-propyl-benzoate; N5,N6-diphenyltridec-7-yne-5,6-diimine CAS Name: 2,3-dihydroxy-6-propylbenzoate; N5,N6-diphenyl-7-tridecyne-5,6-diimine; nickel(2+) IUPAC Name: 2,3-dihydroxy-6-propylbenzoate; 5-N,6-N-diphenyltridec-7-yne-5,6-diimine; nickel(2+) Traditional Name: nickelous; 1-(C-butyl-N-phenyl-carbonimidoyl)oct-2-ynylidene-phenyl-amine; 2,3-dihydroxy-6-propyl-benzoate Formula: C45H52N2NiO8 MolecularWeight: 807.59638

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC#CC(=NC1=CC=CC=C1)C(=NC2=CC=CC=C2)CCCC.CCCC1=C(C(=C(C=C1)O)O)C(=O)[O-].CCCC1=C(C(=C(C=C1)O)O)C(=O)[O-].[Ni+2]

Isomeric SMILES

CCCCCC#CC(=NC1=CC=CC=C1)C(=NC2=CC=CC=C2)CCCC.CCCC1=C(C(=C(C=C1)O)O)C(=O)[O-].CCCC1=C(C(=C(C=C1)O)O)C(=O)[O-].[Ni+2]

InChI

InChI=1S/C25H30N2.2C10H12O4.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*1-2-3-6-4-5-7(11)9(12)8(6)10(13)14;/h9-14,16-19H,3-8,20H2,1-2H3;2*4-5,11-12H,2-3H2,1H3,(H,13,14);/q;;;+2/p-2