zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;acetate

C29H37N3O3Zn — CID 139133615

IUPACzinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;acetate
SMILESCC(=O)[O-].CC(C)(C)c1cc(CN(Cc2ccccn2)Cc2ccccn2)c([O-])c(C(C)(C)C)c1.[Zn+2]
InChIInChI=1S/C27H35N3O.C2H4O2.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;1-2(3)4;/h7-16,31H,17-19H2,1-6H3;1H3,(H,3,4);/q;;+2/p-2
InChIKeyUUYQZADMRDQYKU-UHFFFAOYSA-L
MW541.02 g/mol
LogP4.10
Rot. Bonds6

About zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;acetate

zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;acetate (PubChem CID 139133615) has the molecular formula C29H37N3O3Zn and a molecular weight of 541.02 g/mol. Its IUPAC name is zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;acetate.

Molecular Properties

Compound Namezinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;acetate
PubChem CID139133615
Molecular FormulaC29H37N3O3Zn
Molecular Weight541.02 g/mol
Exact Mass539.21
IUPAC Namezinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;acetate
SMILESCC(=O)[O-].CC(C)(C)c1cc(CN(Cc2ccccn2)Cc2ccccn2)c([O-])c(C(C)(C)C)c1.[Zn+2]
InChIInChI=1S/C27H35N3O.C2H4O2.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;1-2(3)4;/h7-16,31H,17-19H2,1-6H3;1H3,(H,3,4);/q;;+2/p-2
InChIKeyUUYQZADMRDQYKU-UHFFFAOYSA-L
XLogP4.10
TPSA92.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.02
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;acetate?
The IUPAC name of zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;acetate (CID 139133615) is zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;acetate.
What is the SMILES notation for zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;acetate?
The canonical SMILES for zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;acetate is CC(=O)[O-].CC(C)(C)c1cc(CN(Cc2ccccn2)Cc2ccccn2)c([O-])c(C(C)(C)C)c1.[Zn+2].
What is the InChIKey of zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;acetate?
The InChIKey is UUYQZADMRDQYKU-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H35N3O.C2H4O2.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;1-2(3)4;/h7-16,31H,17-19H2,1-6H3;1H3,(H,3,4);/q;;+2/p-2.
What are the key properties of zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;acetate?
zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;acetate has a molecular weight of 541.02 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;acetate is sourced from PubChem (CID 139133615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).