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

Systemtic Name: 2,3-bis(oxidanyl)-6-propyl-benzoate; N5,N6-diphenylheptadec-7-yne-5,6-diimine; nickel(2+) Openeye Name: nickelous; 2,3-dihydroxy-6-propyl-benzoate; N5,N6-diphenylheptadec-7-yne-5,6-diimine CAS Name: 2,3-dihydroxy-6-propylbenzoate; N5,N6-diphenyl-7-heptadecyne-5,6-diimine; nickel(2+) IUPAC Name: 2,3-dihydroxy-6-propylbenzoate; 5-N,6-N-diphenylheptadec-7-yne-5,6-diimine; nickel(2+) Traditional Name: nickelous; 1-(C-butyl-N-phenyl-carbonimidoyl)dodec-2-ynylidene-phenyl-amine; 2,3-dihydroxy-6-propyl-benzoate Formula: C49H60N2NiO8 MolecularWeight: 863.7027

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCC#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

CCCCCCCCCC#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/C29H38N2.2C10H12O4.Ni/c1-3-5-7-8-9-10-11-12-19-25-29(31-27-22-17-14-18-23-27)28(24-6-4-2)30-26-20-15-13-16-21-26;2*1-2-3-6-4-5-7(11)9(12)8(6)10(13)14;/h13-18,20-23H,3-12,24H2,1-2H3;2*4-5,11-12H,2-3H2,1H3,(H,13,14);/q;;;+2/p-2