dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;methanol;acetate;diperchlorate

C36H40Cl2N6O12Zn2 — CID 139086488

About dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;methanol;acetate;diperchlorate

dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;methanol;acetate;diperchlorate (PubChem CID 139086488) has the molecular formula C36H40Cl2N6O12Zn2 and a molecular weight of 950.43 g/mol. Its IUPAC name is dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;methanol;acetate;diperchlorate.

Molecular Properties

• Compound Name: dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;methanol;acetate;diperchlorate
• PubChem CID: 139086488
• Molecular Formula: C36H40Cl2N6O12Zn2
• Molecular Weight: 950.43 g/mol
• Exact Mass: 946.07
• IUPAC Name: dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;methanol;acetate;diperchlorate
• SMILES: CC(=O)[O-].CO.Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c([O-])c(CN(Cc2ccccn2)Cc2ccccn2)c1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].[Zn+2]
• InChI: InChI=1S/C33H34N6O.C2H4O2.CH4O.2ClHO4.2Zn/c1-26-18-27(20-38(22-29-10-2-6-14-34-29)23-30-11-3-7-15-35-30)33(40)28(19-26)21-39(24-31-12-4-8-16-36-31)25-32-13-5-9-17-37-32;1-2(3)4;1-2;2*2-1(3,4)5;;/h2-19,40H,20-25H2,1H3;1H3,(H,3,4);2H,1H3;2*(H,2,3,4,5);;/q;;;;;2*+2/p-4
• InChIKey: FAPLWKBSLBLJMJ-UHFFFAOYSA-J
• XLogP: -6.10
• TPSA: 325.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.43
LogP ≤ 5	-6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;methanol;acetate;diperchlorate?

The IUPAC name of dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;methanol;acetate;diperchlorate (CID 139086488) is dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;methanol;acetate;diperchlorate.

What is the SMILES notation for dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;methanol;acetate;diperchlorate?

The canonical SMILES for dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;methanol;acetate;diperchlorate is CC(=O)[O-].CO.Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c([O-])c(CN(Cc2ccccn2)Cc2ccccn2)c1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].[Zn+2].

What is the InChIKey of dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;methanol;acetate;diperchlorate?

The InChIKey is FAPLWKBSLBLJMJ-UHFFFAOYSA-J. The full InChI is InChI=1S/C33H34N6O.C2H4O2.CH4O.2ClHO4.2Zn/c1-26-18-27(20-38(22-29-10-2-6-14-34-29)23-30-11-3-7-15-35-30)33(40)28(19-26)21-39(24-31-12-4-8-16-36-31)25-32-13-5-9-17-37-32;1-2(3)4;1-2;2*2-1(3,4)5;;/h2-19,40H,20-25H2,1H3;1H3,(H,3,4);2H,1H3;2*(H,2,3,4,5);;/q;;;;;2*+2/p-4.

What are the key properties of dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;methanol;acetate;diperchlorate?

dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;methanol;acetate;diperchlorate has a molecular weight of 950.43 g/mol, XLogP of -6.10, 12 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;methanol;acetate;diperchlorate is sourced from PubChem (CID 139086488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).