2-[[(3,5-dimethyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);zirconium(4+)

C30H40N2O4Zr — CID 139039284

About 2-[[(3,5-dimethyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);zirconium(4+)

2-[[(3,5-dimethyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);zirconium(4+) (PubChem CID 139039284) has the molecular formula C30H40N2O4Zr and a molecular weight of 583.88 g/mol. Its IUPAC name is 2-[[(3,5-dimethyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);zirconium(4+).

Molecular Properties

• Compound Name: 2-[[(3,5-dimethyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);zirconium(4+)
• PubChem CID: 139039284
• Molecular Formula: C30H40N2O4Zr
• Molecular Weight: 583.88 g/mol
• Exact Mass: 582.20
• IUPAC Name: 2-[[(3,5-dimethyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);zirconium(4+)
• SMILES: CC(C)[O-].CC(C)[O-].Cc1cc(C)c([O-])c(CN(Cc2ccccn2)Cc2cc(C)cc(C)c2[O-])c1.[Zr+4]
• InChI: InChI=1S/C24H28N2O2.2C3H7O.Zr/c1-16-9-18(3)23(27)20(11-16)13-26(15-22-7-5-6-8-25-22)14-21-12-17(2)10-19(4)24(21)28;2*1-3(2)4;/h5-12,27-28H,13-15H2,1-4H3;2*3H,1-2H3;/q;2*-1;+4/p-2
• InChIKey: PWSBGUNCGOHMBM-UHFFFAOYSA-L
• XLogP: 3.17
• TPSA: 108.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.88
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,5-dimethyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);zirconium(4+)?

The IUPAC name of 2-[[(3,5-dimethyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);zirconium(4+) (CID 139039284) is 2-[[(3,5-dimethyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);zirconium(4+).

What is the SMILES notation for 2-[[(3,5-dimethyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);zirconium(4+)?

The canonical SMILES for 2-[[(3,5-dimethyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);zirconium(4+) is CC(C)[O-].CC(C)[O-].Cc1cc(C)c([O-])c(CN(Cc2ccccn2)Cc2cc(C)cc(C)c2[O-])c1.[Zr+4].

What is the InChIKey of 2-[[(3,5-dimethyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);zirconium(4+)?

The InChIKey is PWSBGUNCGOHMBM-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H28N2O2.2C3H7O.Zr/c1-16-9-18(3)23(27)20(11-16)13-26(15-22-7-5-6-8-25-22)14-21-12-17(2)10-19(4)24(21)28;2*1-3(2)4;/h5-12,27-28H,13-15H2,1-4H3;2*3H,1-2H3;/q;2*-1;+4/p-2.

What are the key properties of 2-[[(3,5-dimethyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);zirconium(4+)?

2-[[(3,5-dimethyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);zirconium(4+) has a molecular weight of 583.88 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3,5-dimethyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);zirconium(4+) is sourced from PubChem (CID 139039284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).