zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;2-(hydroxymethyl)phenolate;propan-2-one

C37H47N3O4Zn — CID 139133618

IUPACzinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;2-(hydroxymethyl)phenolate;propan-2-one
SMILESCC(C)(C)c1cc(CN(Cc2ccccn2)Cc2ccccn2)c([O-])c(C(C)(C)C)c1.CC(C)=O.[O-]c1ccccc1CO.[Zn+2]
InChIInChI=1S/C27H35N3O.C7H8O2.C3H6O.Zn/c1-26(2,3)21-15-20(25(31)24(16-21)27(4,5)6)17-30(18-22-11-7-9-13-28-22)19-23-12-8-10-14-29-23;8-5-6-3-1-2-4-7(6)9;1-3(2)4;/h7-16,31H,17-19H2,1-6H3;1-4,8-9H,5H2;1-2H3;/q;;;+2/p-2
InChIKeyUUQFRJHQPRXGEV-UHFFFAOYSA-L
MW663.19 g/mol
LogP6.19
Rot. Bonds7

About zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;2-(hydroxymethyl)phenolate;propan-2-one

zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;2-(hydroxymethyl)phenolate;propan-2-one (PubChem CID 139133618) has the molecular formula C37H47N3O4Zn and a molecular weight of 663.19 g/mol. Its IUPAC name is zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;2-(hydroxymethyl)phenolate;propan-2-one.

Molecular Properties

Compound Namezinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;2-(hydroxymethyl)phenolate;propan-2-one
PubChem CID139133618
Molecular FormulaC37H47N3O4Zn
Molecular Weight663.19 g/mol
Exact Mass661.29
IUPAC Namezinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;2-(hydroxymethyl)phenolate;propan-2-one
SMILESCC(C)(C)c1cc(CN(Cc2ccccn2)Cc2ccccn2)c([O-])c(C(C)(C)C)c1.CC(C)=O.[O-]c1ccccc1CO.[Zn+2]
InChIInChI=1S/C27H35N3O.C7H8O2.C3H6O.Zn/c1-26(2,3)21-15-20(25(31)24(16-21)27(4,5)6)17-30(18-22-11-7-9-13-28-22)19-23-12-8-10-14-29-23;8-5-6-3-1-2-4-7(6)9;1-3(2)4;/h7-16,31H,17-19H2,1-6H3;1-4,8-9H,5H2;1-2H3;/q;;;+2/p-2
InChIKeyUUQFRJHQPRXGEV-UHFFFAOYSA-L
XLogP6.19
TPSA112.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.19
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;2-(hydroxymethyl)phenolate;propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;2-(hydroxymethyl)phenolate;propan-2-one?
The IUPAC name of zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;2-(hydroxymethyl)phenolate;propan-2-one (CID 139133618) is zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;2-(hydroxymethyl)phenolate;propan-2-one.
What is the SMILES notation for zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;2-(hydroxymethyl)phenolate;propan-2-one?
The canonical SMILES for zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;2-(hydroxymethyl)phenolate;propan-2-one is CC(C)(C)c1cc(CN(Cc2ccccn2)Cc2ccccn2)c([O-])c(C(C)(C)C)c1.CC(C)=O.[O-]c1ccccc1CO.[Zn+2].
What is the InChIKey of zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;2-(hydroxymethyl)phenolate;propan-2-one?
The InChIKey is UUQFRJHQPRXGEV-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H35N3O.C7H8O2.C3H6O.Zn/c1-26(2,3)21-15-20(25(31)24(16-21)27(4,5)6)17-30(18-22-11-7-9-13-28-22)19-23-12-8-10-14-29-23;8-5-6-3-1-2-4-7(6)9;1-3(2)4;/h7-16,31H,17-19H2,1-6H3;1-4,8-9H,5H2;1-2H3;/q;;;+2/p-2.
What are the key properties of zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;2-(hydroxymethyl)phenolate;propan-2-one?
zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;2-(hydroxymethyl)phenolate;propan-2-one has a molecular weight of 663.19 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;2-(hydroxymethyl)phenolate;propan-2-one is sourced from PubChem (CID 139133618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).