nickel(2+);1,4,8-trimethyl-1,4,8,11-tetrazacyclotetradecane;diperchlorate

C13H30Cl2N4NiO8 — CID 71676802

IUPACnickel(2+);1,4,8-trimethyl-1,4,8,11-tetrazacyclotetradecane;diperchlorate
SMILESCN1CCCN(C)CCN(C)CCCNCC1.[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H30N4.2ClHO4.Ni/c1-15-9-5-10-17(3)13-12-16(2)8-4-6-14-7-11-15;2*2-1(3,4)5;/h14H,4-13H2,1-3H3;2*(H,2,3,4,5);/q;;;+2/p-2
InChIKeyMRZZJFRICOSQKL-UHFFFAOYSA-L
MW500.00 g/mol
LogP-9.35
Rot. Bonds

About nickel(2+);1,4,8-trimethyl-1,4,8,11-tetrazacyclotetradecane;diperchlorate

nickel(2+);1,4,8-trimethyl-1,4,8,11-tetrazacyclotetradecane;diperchlorate (PubChem CID 71676802) has the molecular formula C13H30Cl2N4NiO8 and a molecular weight of 500.00 g/mol. Its IUPAC name is nickel(2+);1,4,8-trimethyl-1,4,8,11-tetrazacyclotetradecane;diperchlorate.

Molecular Properties

Compound Namenickel(2+);1,4,8-trimethyl-1,4,8,11-tetrazacyclotetradecane;diperchlorate
PubChem CID71676802
Molecular FormulaC13H30Cl2N4NiO8
Molecular Weight500.00 g/mol
Exact Mass498.08
IUPAC Namenickel(2+);1,4,8-trimethyl-1,4,8,11-tetrazacyclotetradecane;diperchlorate
SMILESCN1CCCN(C)CCN(C)CCCNCC1.[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H30N4.2ClHO4.Ni/c1-15-9-5-10-17(3)13-12-16(2)8-4-6-14-7-11-15;2*2-1(3,4)5;/h14H,4-13H2,1-3H3;2*(H,2,3,4,5);/q;;;+2/p-2
InChIKeyMRZZJFRICOSQKL-UHFFFAOYSA-L
XLogP-9.35
TPSA206.23 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.00
LogP ≤ 5-9.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of nickel(2+);1,4,8-trimethyl-1,4,8,11-tetrazacyclotetradecane;diperchlorate?
The IUPAC name of nickel(2+);1,4,8-trimethyl-1,4,8,11-tetrazacyclotetradecane;diperchlorate (CID 71676802) is nickel(2+);1,4,8-trimethyl-1,4,8,11-tetrazacyclotetradecane;diperchlorate.
What is the SMILES notation for nickel(2+);1,4,8-trimethyl-1,4,8,11-tetrazacyclotetradecane;diperchlorate?
The canonical SMILES for nickel(2+);1,4,8-trimethyl-1,4,8,11-tetrazacyclotetradecane;diperchlorate is CN1CCCN(C)CCN(C)CCCNCC1.[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of nickel(2+);1,4,8-trimethyl-1,4,8,11-tetrazacyclotetradecane;diperchlorate?
The InChIKey is MRZZJFRICOSQKL-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H30N4.2ClHO4.Ni/c1-15-9-5-10-17(3)13-12-16(2)8-4-6-14-7-11-15;2*2-1(3,4)5;/h14H,4-13H2,1-3H3;2*(H,2,3,4,5);/q;;;+2/p-2.
What are the key properties of nickel(2+);1,4,8-trimethyl-1,4,8,11-tetrazacyclotetradecane;diperchlorate?
nickel(2+);1,4,8-trimethyl-1,4,8,11-tetrazacyclotetradecane;diperchlorate has a molecular weight of 500.00 g/mol, XLogP of -9.35, 0 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);1,4,8-trimethyl-1,4,8,11-tetrazacyclotetradecane;diperchlorate is sourced from PubChem (CID 71676802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).