zinc;N,N'-bis(pyridin-2-ylmethyl)-N,N'-bis(quinolin-2-ylmethyl)ethane-1,2-diamine;diperchlorate;hydrate

C34H34Cl2N6O9Zn — CID 139060431

IUPACzinc;N,N'-bis(pyridin-2-ylmethyl)-N,N'-bis(quinolin-2-ylmethyl)ethane-1,2-diamine;diperchlorate;hydrate
SMILESO.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].c1ccc(CN(CCN(Cc2ccccn2)Cc2ccc3ccccc3n2)Cc2ccc3ccccc3n2)nc1
InChIInChI=1S/C34H32N6.2ClHO4.H2O.Zn/c1-3-13-33-27(9-1)15-17-31(37-33)25-39(23-29-11-5-7-19-35-29)21-22-40(24-30-12-6-8-20-36-30)26-32-18-16-28-10-2-4-14-34(28)38-32;2*2-1(3,4)5;;/h1-20H,21-26H2;2*(H,2,3,4,5);1H2;/q;;;;+2/p-2
InChIKeyJMJKNTIHCJSBEJ-UHFFFAOYSA-L
MW806.98 g/mol
LogP-4.06
Rot. Bonds11

About zinc;N,N'-bis(pyridin-2-ylmethyl)-N,N'-bis(quinolin-2-ylmethyl)ethane-1,2-diamine;diperchlorate;hydrate

zinc;N,N'-bis(pyridin-2-ylmethyl)-N,N'-bis(quinolin-2-ylmethyl)ethane-1,2-diamine;diperchlorate;hydrate (PubChem CID 139060431) has the molecular formula C34H34Cl2N6O9Zn and a molecular weight of 806.98 g/mol. Its IUPAC name is zinc;N,N'-bis(pyridin-2-ylmethyl)-N,N'-bis(quinolin-2-ylmethyl)ethane-1,2-diamine;diperchlorate;hydrate.

Molecular Properties

Compound Namezinc;N,N'-bis(pyridin-2-ylmethyl)-N,N'-bis(quinolin-2-ylmethyl)ethane-1,2-diamine;diperchlorate;hydrate
PubChem CID139060431
Molecular FormulaC34H34Cl2N6O9Zn
Molecular Weight806.98 g/mol
Exact Mass804.11
IUPAC Namezinc;N,N'-bis(pyridin-2-ylmethyl)-N,N'-bis(quinolin-2-ylmethyl)ethane-1,2-diamine;diperchlorate;hydrate
SMILESO.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].c1ccc(CN(CCN(Cc2ccccn2)Cc2ccc3ccccc3n2)Cc2ccc3ccccc3n2)nc1
InChIInChI=1S/C34H32N6.2ClHO4.H2O.Zn/c1-3-13-33-27(9-1)15-17-31(37-33)25-39(23-29-11-5-7-19-35-29)21-22-40(24-30-12-6-8-20-36-30)26-32-18-16-28-10-2-4-14-34(28)38-32;2*2-1(3,4)5;;/h1-20H,21-26H2;2*(H,2,3,4,5);1H2;/q;;;;+2/p-2
InChIKeyJMJKNTIHCJSBEJ-UHFFFAOYSA-L
XLogP-4.06
TPSA274.02 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.98
LogP ≤ 5-4.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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;N,N'-bis(pyridin-2-ylmethyl)-N,N'-bis(quinolin-2-ylmethyl)ethane-1,2-diamine;diperchlorate;hydrate?
The IUPAC name of zinc;N,N'-bis(pyridin-2-ylmethyl)-N,N'-bis(quinolin-2-ylmethyl)ethane-1,2-diamine;diperchlorate;hydrate (CID 139060431) is zinc;N,N'-bis(pyridin-2-ylmethyl)-N,N'-bis(quinolin-2-ylmethyl)ethane-1,2-diamine;diperchlorate;hydrate.
What is the SMILES notation for zinc;N,N'-bis(pyridin-2-ylmethyl)-N,N'-bis(quinolin-2-ylmethyl)ethane-1,2-diamine;diperchlorate;hydrate?
The canonical SMILES for zinc;N,N'-bis(pyridin-2-ylmethyl)-N,N'-bis(quinolin-2-ylmethyl)ethane-1,2-diamine;diperchlorate;hydrate is O.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].c1ccc(CN(CCN(Cc2ccccn2)Cc2ccc3ccccc3n2)Cc2ccc3ccccc3n2)nc1.
What is the InChIKey of zinc;N,N'-bis(pyridin-2-ylmethyl)-N,N'-bis(quinolin-2-ylmethyl)ethane-1,2-diamine;diperchlorate;hydrate?
The InChIKey is JMJKNTIHCJSBEJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H32N6.2ClHO4.H2O.Zn/c1-3-13-33-27(9-1)15-17-31(37-33)25-39(23-29-11-5-7-19-35-29)21-22-40(24-30-12-6-8-20-36-30)26-32-18-16-28-10-2-4-14-34(28)38-32;2*2-1(3,4)5;;/h1-20H,21-26H2;2*(H,2,3,4,5);1H2;/q;;;;+2/p-2.
What are the key properties of zinc;N,N'-bis(pyridin-2-ylmethyl)-N,N'-bis(quinolin-2-ylmethyl)ethane-1,2-diamine;diperchlorate;hydrate?
zinc;N,N'-bis(pyridin-2-ylmethyl)-N,N'-bis(quinolin-2-ylmethyl)ethane-1,2-diamine;diperchlorate;hydrate has a molecular weight of 806.98 g/mol, XLogP of -4.06, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;N,N'-bis(pyridin-2-ylmethyl)-N,N'-bis(quinolin-2-ylmethyl)ethane-1,2-diamine;diperchlorate;hydrate is sourced from PubChem (CID 139060431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).