tetrazinc;tetrakis(6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridin-2-amine);tetrakis(2,2-dimethylpropanoate);tetraperchlorate;hydrate

C92H114Cl4N20O25Zn4 — CID 139129001

IUPACtetrazinc;tetrakis(6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridin-2-amine);tetrakis(2,2-dimethylpropanoate);tetraperchlorate;hydrate
SMILESCC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].Nc1cccc(CN(Cc2ccccn2)Cc2ccccn2)n1.Nc1cccc(CN(Cc2ccccn2)Cc2ccccn2)n1.Nc1cccc(CN(Cc2ccccn2)Cc2ccccn2)n1.Nc1cccc(CN(Cc2ccccn2)Cc2ccccn2)n1.O.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/4C18H19N5.4C5H10O2.4ClHO4.H2O.4Zn/c4*19-18-9-5-8-17(22-18)14-23(12-15-6-1-3-10-20-15)13-16-7-2-4-11-21-16;4*1-5(2,3)4(6)7;4*2-1(3,4)5;;;;;/h4*1-11H,12-14H2,(H2,19,22);4*1-3H3,(H,6,7);4*(H,2,3,4,5);1H2;;;;/q;;;;;;;;;;;;;4*+2/p-8
InChIKeyBNVUJQFAYWDYMF-UHFFFAOYSA-F
MW2303.41 g/mol
LogP-10.10
Rot. Bonds24

About tetrazinc;tetrakis(6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridin-2-amine);tetrakis(2,2-dimethylpropanoate);tetraperchlorate;hydrate

tetrazinc;tetrakis(6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridin-2-amine);tetrakis(2,2-dimethylpropanoate);tetraperchlorate;hydrate (PubChem CID 139129001) has the molecular formula C92H114Cl4N20O25Zn4 and a molecular weight of 2303.41 g/mol. Its IUPAC name is tetrazinc;tetrakis(6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridin-2-amine);tetrakis(2,2-dimethylpropanoate);tetraperchlorate;hydrate.

Molecular Properties

Compound Nametetrazinc;tetrakis(6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridin-2-amine);tetrakis(2,2-dimethylpropanoate);tetraperchlorate;hydrate
PubChem CID139129001
Molecular FormulaC92H114Cl4N20O25Zn4
Molecular Weight2303.41 g/mol
Exact Mass2294.42
IUPAC Nametetrazinc;tetrakis(6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridin-2-amine);tetrakis(2,2-dimethylpropanoate);tetraperchlorate;hydrate
SMILESCC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].Nc1cccc(CN(Cc2ccccn2)Cc2ccccn2)n1.Nc1cccc(CN(Cc2ccccn2)Cc2ccccn2)n1.Nc1cccc(CN(Cc2ccccn2)Cc2ccccn2)n1.Nc1cccc(CN(Cc2ccccn2)Cc2ccccn2)n1.O.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/4C18H19N5.4C5H10O2.4ClHO4.H2O.4Zn/c4*19-18-9-5-8-17(22-18)14-23(12-15-6-1-3-10-20-15)13-16-7-2-4-11-21-16;4*1-5(2,3)4(6)7;4*2-1(3,4)5;;;;;/h4*1-11H,12-14H2,(H2,19,22);4*1-3H3,(H,6,7);4*(H,2,3,4,5);1H2;;;;/q;;;;;;;;;;;;;4*+2/p-8
InChIKeyBNVUJQFAYWDYMF-UHFFFAOYSA-F
XLogP-10.10
TPSA832.70 Ų
H-Bond Donors4
H-Bond Acceptors44
Rotatable Bonds24
Heavy Atoms145
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002303.41
LogP ≤ 5-10.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1044

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 tetrazinc;tetrakis(6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridin-2-amine);tetrakis(2,2-dimethylpropanoate);tetraperchlorate;hydrate?
The IUPAC name of tetrazinc;tetrakis(6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridin-2-amine);tetrakis(2,2-dimethylpropanoate);tetraperchlorate;hydrate (CID 139129001) is tetrazinc;tetrakis(6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridin-2-amine);tetrakis(2,2-dimethylpropanoate);tetraperchlorate;hydrate.
What is the SMILES notation for tetrazinc;tetrakis(6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridin-2-amine);tetrakis(2,2-dimethylpropanoate);tetraperchlorate;hydrate?
The canonical SMILES for tetrazinc;tetrakis(6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridin-2-amine);tetrakis(2,2-dimethylpropanoate);tetraperchlorate;hydrate is CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].Nc1cccc(CN(Cc2ccccn2)Cc2ccccn2)n1.Nc1cccc(CN(Cc2ccccn2)Cc2ccccn2)n1.Nc1cccc(CN(Cc2ccccn2)Cc2ccccn2)n1.Nc1cccc(CN(Cc2ccccn2)Cc2ccccn2)n1.O.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].[Zn+2].[Zn+2].[Zn+2].
What is the InChIKey of tetrazinc;tetrakis(6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridin-2-amine);tetrakis(2,2-dimethylpropanoate);tetraperchlorate;hydrate?
The InChIKey is BNVUJQFAYWDYMF-UHFFFAOYSA-F. The full InChI is InChI=1S/4C18H19N5.4C5H10O2.4ClHO4.H2O.4Zn/c4*19-18-9-5-8-17(22-18)14-23(12-15-6-1-3-10-20-15)13-16-7-2-4-11-21-16;4*1-5(2,3)4(6)7;4*2-1(3,4)5;;;;;/h4*1-11H,12-14H2,(H2,19,22);4*1-3H3,(H,6,7);4*(H,2,3,4,5);1H2;;;;/q;;;;;;;;;;;;;4*+2/p-8.
What are the key properties of tetrazinc;tetrakis(6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridin-2-amine);tetrakis(2,2-dimethylpropanoate);tetraperchlorate;hydrate?
tetrazinc;tetrakis(6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridin-2-amine);tetrakis(2,2-dimethylpropanoate);tetraperchlorate;hydrate has a molecular weight of 2303.41 g/mol, XLogP of -10.10, 24 rotatable bonds, 4 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for tetrazinc;tetrakis(6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridin-2-amine);tetrakis(2,2-dimethylpropanoate);tetraperchlorate;hydrate is sourced from PubChem (CID 139129001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).