dizinc;bis(4-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]quinolin-8-yl]oxybutanoate);diperchlorate;dihydrate

C52H54Cl2N8O16Zn2 — CID 139127860

About dizinc;bis(4-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]quinolin-8-yl]oxybutanoate);diperchlorate;dihydrate

dizinc;bis(4-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]quinolin-8-yl]oxybutanoate);diperchlorate;dihydrate (PubChem CID 139127860) has the molecular formula C52H54Cl2N8O16Zn2 and a molecular weight of 1248.73 g/mol. Its IUPAC name is dizinc;bis(4-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]quinolin-8-yl]oxybutanoate);diperchlorate;dihydrate.

Molecular Properties

• Compound Name: dizinc;bis(4-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]quinolin-8-yl]oxybutanoate);diperchlorate;dihydrate
• PubChem CID: 139127860
• Molecular Formula: C52H54Cl2N8O16Zn2
• Molecular Weight: 1248.73 g/mol
• Exact Mass: 1244.16
• IUPAC Name: dizinc;bis(4-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]quinolin-8-yl]oxybutanoate);diperchlorate;dihydrate
• SMILES: O.O.O=C([O-])CCCOc1cccc2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc12.O=C([O-])CCCOc1cccc2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc12.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].[Zn+2]
• InChI: InChI=1S/2C26H26N4O3.2ClHO4.2H2O.2Zn/c2*31-25(32)11-6-16-33-24-10-5-7-20-12-13-23(29-26(20)24)19-30(17-21-8-1-3-14-27-21)18-22-9-2-4-15-28-22;2*2-1(3,4)5;;;;/h2*1-5,7-10,12-15H,6,11,16-19H2,(H,31,32);2*(H,2,3,4,5);2*1H2;;/q;;;;;;2*+2/p-4
• InChIKey: RUFQDCLVYKJEGZ-UHFFFAOYSA-J
• XLogP: -4.89
• TPSA: 430.02 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1248.73
LogP ≤ 5	-4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dizinc;bis(4-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]quinolin-8-yl]oxybutanoate);diperchlorate;dihydrate?

The IUPAC name of dizinc;bis(4-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]quinolin-8-yl]oxybutanoate);diperchlorate;dihydrate (CID 139127860) is dizinc;bis(4-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]quinolin-8-yl]oxybutanoate);diperchlorate;dihydrate.

What is the SMILES notation for dizinc;bis(4-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]quinolin-8-yl]oxybutanoate);diperchlorate;dihydrate?

The canonical SMILES for dizinc;bis(4-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]quinolin-8-yl]oxybutanoate);diperchlorate;dihydrate is O.O.O=C([O-])CCCOc1cccc2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc12.O=C([O-])CCCOc1cccc2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc12.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].[Zn+2].

What is the InChIKey of dizinc;bis(4-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]quinolin-8-yl]oxybutanoate);diperchlorate;dihydrate?

The InChIKey is RUFQDCLVYKJEGZ-UHFFFAOYSA-J. The full InChI is InChI=1S/2C26H26N4O3.2ClHO4.2H2O.2Zn/c2*31-25(32)11-6-16-33-24-10-5-7-20-12-13-23(29-26(20)24)19-30(17-21-8-1-3-14-27-21)18-22-9-2-4-15-28-22;2*2-1(3,4)5;;;;/h2*1-5,7-10,12-15H,6,11,16-19H2,(H,31,32);2*(H,2,3,4,5);2*1H2;;/q;;;;;;2*+2/p-4.

What are the key properties of dizinc;bis(4-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]quinolin-8-yl]oxybutanoate);diperchlorate;dihydrate?

dizinc;bis(4-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]quinolin-8-yl]oxybutanoate);diperchlorate;dihydrate has a molecular weight of 1248.73 g/mol, XLogP of -4.89, 22 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for dizinc;bis(4-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]quinolin-8-yl]oxybutanoate);diperchlorate;dihydrate is sourced from PubChem (CID 139127860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).