nickel(2+);1-[2-(1,4,7-triazonan-1-yl)ethyl]-1,4,7-triazonane;diperchlorate

C14H32Cl2N6NiO8 — CID 139154264

IUPACnickel(2+);1-[2-(1,4,7-triazonan-1-yl)ethyl]-1,4,7-triazonane;diperchlorate
SMILESC1CNCCN(CCN2CCNCCNCC2)CCN1.[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C14H32N6.2ClHO4.Ni/c1-2-16-6-10-19(9-5-15-1)13-14-20-11-7-17-3-4-18-8-12-20;2*2-1(3,4)5;/h15-18H,1-14H2;2*(H,2,3,4,5);/q;;;+2/p-2
InChIKeyUHYHCVVCIHLBKN-UHFFFAOYSA-L
MW542.04 g/mol
LogP-11.54
Rot. Bonds3

About nickel(2+);1-[2-(1,4,7-triazonan-1-yl)ethyl]-1,4,7-triazonane;diperchlorate

nickel(2+);1-[2-(1,4,7-triazonan-1-yl)ethyl]-1,4,7-triazonane;diperchlorate (PubChem CID 139154264) has the molecular formula C14H32Cl2N6NiO8 and a molecular weight of 542.04 g/mol. Its IUPAC name is nickel(2+);1-[2-(1,4,7-triazonan-1-yl)ethyl]-1,4,7-triazonane;diperchlorate.

Molecular Properties

Compound Namenickel(2+);1-[2-(1,4,7-triazonan-1-yl)ethyl]-1,4,7-triazonane;diperchlorate
PubChem CID139154264
Molecular FormulaC14H32Cl2N6NiO8
Molecular Weight542.04 g/mol
Exact Mass540.10
IUPAC Namenickel(2+);1-[2-(1,4,7-triazonan-1-yl)ethyl]-1,4,7-triazonane;diperchlorate
SMILESC1CNCCN(CCN2CCNCCNCC2)CCN1.[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C14H32N6.2ClHO4.Ni/c1-2-16-6-10-19(9-5-15-1)13-14-20-11-7-17-3-4-18-8-12-20;2*2-1(3,4)5;/h15-18H,1-14H2;2*(H,2,3,4,5);/q;;;+2/p-2
InChIKeyUHYHCVVCIHLBKN-UHFFFAOYSA-L
XLogP-11.54
TPSA239.08 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.04
LogP ≤ 5-11.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of nickel(2+);1-[2-(1,4,7-triazonan-1-yl)ethyl]-1,4,7-triazonane;diperchlorate?
The IUPAC name of nickel(2+);1-[2-(1,4,7-triazonan-1-yl)ethyl]-1,4,7-triazonane;diperchlorate (CID 139154264) is nickel(2+);1-[2-(1,4,7-triazonan-1-yl)ethyl]-1,4,7-triazonane;diperchlorate.
What is the SMILES notation for nickel(2+);1-[2-(1,4,7-triazonan-1-yl)ethyl]-1,4,7-triazonane;diperchlorate?
The canonical SMILES for nickel(2+);1-[2-(1,4,7-triazonan-1-yl)ethyl]-1,4,7-triazonane;diperchlorate is C1CNCCN(CCN2CCNCCNCC2)CCN1.[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of nickel(2+);1-[2-(1,4,7-triazonan-1-yl)ethyl]-1,4,7-triazonane;diperchlorate?
The InChIKey is UHYHCVVCIHLBKN-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H32N6.2ClHO4.Ni/c1-2-16-6-10-19(9-5-15-1)13-14-20-11-7-17-3-4-18-8-12-20;2*2-1(3,4)5;/h15-18H,1-14H2;2*(H,2,3,4,5);/q;;;+2/p-2.
What are the key properties of nickel(2+);1-[2-(1,4,7-triazonan-1-yl)ethyl]-1,4,7-triazonane;diperchlorate?
nickel(2+);1-[2-(1,4,7-triazonan-1-yl)ethyl]-1,4,7-triazonane;diperchlorate has a molecular weight of 542.04 g/mol, XLogP of -11.54, 3 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);1-[2-(1,4,7-triazonan-1-yl)ethyl]-1,4,7-triazonane;diperchlorate is sourced from PubChem (CID 139154264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).