2-[[bis[(3,5-dimethyl-2-oxidanidyl-phenyl)methyl]azaniumyl]methyl]-4,6-dimethyl-phenolate; zirconium

Systemtic Name: 2-[[bis[(3,5-dimethyl-2-oxidanidyl-phenyl)methyl]azaniumyl]methyl]-4,6-dimethyl-phenolate; zirconium Openeye Name: 2-[[bis[(3,5-dimethyl-2-oxido-phenyl)methyl]ammonio]methyl]-4,6-dimethyl-phenolate; zirconium CAS Name: 2-[[bis[(3,5-dimethyl-2-oxidophenyl)methyl]ammonio]methyl]-4,6-dimethylphenolate; zirconium IUPAC Name: 2-[[bis[(3,5-dimethyl-2-oxidophenyl)methyl]azaniumyl]methyl]-4,6-dimethylphenolate; zirconium Traditional Name: 2-[[bis(3,5-dimethyl-2-oxido-benzyl)ammonio]methyl]-4,6-dimethyl-phenolate; zirconium Formula: C54H62N2O6Zr-4 MolecularWeight: 926.30388

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C[NH+](CC2=CC(=CC(=C2[O-])C)C)CC3=CC(=CC(=C3[O-])C)C)[O-])C.CC1=CC(=C(C(=C1)C[NH+](CC2=CC(=CC(=C2[O-])C)C)CC3=CC(=CC(=C3[O-])C)C)[O-])C.[Zr]

Isomeric SMILES

CC1=CC(=C(C(=C1)C[NH+](CC2=CC(=CC(=C2[O-])C)C)CC3=CC(=CC(=C3[O-])C)C)[O-])C.CC1=CC(=C(C(=C1)C[NH+](CC2=CC(=CC(=C2[O-])C)C)CC3=CC(=CC(=C3[O-])C)C)[O-])C.[Zr]

InChI

InChI=1S/2C27H33NO3.Zr/c2*1-16-7-19(4)25(29)22(10-16)13-28(14-23-11-17(2)8-20(5)26(23)30)15-24-12-18(3)9-21(6)27(24)31;/h2*7-12,29-31H,13-15H2,1-6H3;/p-4