dicopper;bis(1,4-dimethyl-1,4,7-triazonane);dihydroxide;diperchlorate

C16H40Cl2Cu2N6O10 — CID 139136559

IUPACdicopper;bis(1,4-dimethyl-1,4,7-triazonane);dihydroxide;diperchlorate
SMILESCN1CCNCCN(C)CC1.CN1CCNCCN(C)CC1.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[OH-].[OH-]
InChIInChI=1S/2C8H19N3.2ClHO4.2Cu.2H2O/c2*1-10-5-3-9-4-6-11(2)8-7-10;2*2-1(3,4)5;;;;/h2*9H,3-8H2,1-2H3;2*(H,2,3,4,5);;;2*1H2/q;;;;2*+2;;/p-4
InChIKeySPBFBIXSBNBSFW-UHFFFAOYSA-J
MW674.53 g/mol
LogP-10.96
Rot. Bonds

About dicopper;bis(1,4-dimethyl-1,4,7-triazonane);dihydroxide;diperchlorate

dicopper;bis(1,4-dimethyl-1,4,7-triazonane);dihydroxide;diperchlorate (PubChem CID 139136559) has the molecular formula C16H40Cl2Cu2N6O10 and a molecular weight of 674.53 g/mol. Its IUPAC name is dicopper;bis(1,4-dimethyl-1,4,7-triazonane);dihydroxide;diperchlorate.

Molecular Properties

Compound Namedicopper;bis(1,4-dimethyl-1,4,7-triazonane);dihydroxide;diperchlorate
PubChem CID139136559
Molecular FormulaC16H40Cl2Cu2N6O10
Molecular Weight674.53 g/mol
Exact Mass672.08
IUPAC Namedicopper;bis(1,4-dimethyl-1,4,7-triazonane);dihydroxide;diperchlorate
SMILESCN1CCNCCN(C)CC1.CN1CCNCCN(C)CC1.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[OH-].[OH-]
InChIInChI=1S/2C8H19N3.2ClHO4.2Cu.2H2O/c2*1-10-5-3-9-4-6-11(2)8-7-10;2*2-1(3,4)5;;;;/h2*9H,3-8H2,1-2H3;2*(H,2,3,4,5);;;2*1H2/q;;;;2*+2;;/p-4
InChIKeySPBFBIXSBNBSFW-UHFFFAOYSA-J
XLogP-10.96
TPSA281.50 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.53
LogP ≤ 5-10.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of dicopper;bis(1,4-dimethyl-1,4,7-triazonane);dihydroxide;diperchlorate?
The IUPAC name of dicopper;bis(1,4-dimethyl-1,4,7-triazonane);dihydroxide;diperchlorate (CID 139136559) is dicopper;bis(1,4-dimethyl-1,4,7-triazonane);dihydroxide;diperchlorate.
What is the SMILES notation for dicopper;bis(1,4-dimethyl-1,4,7-triazonane);dihydroxide;diperchlorate?
The canonical SMILES for dicopper;bis(1,4-dimethyl-1,4,7-triazonane);dihydroxide;diperchlorate is CN1CCNCCN(C)CC1.CN1CCNCCN(C)CC1.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[OH-].[OH-].
What is the InChIKey of dicopper;bis(1,4-dimethyl-1,4,7-triazonane);dihydroxide;diperchlorate?
The InChIKey is SPBFBIXSBNBSFW-UHFFFAOYSA-J. The full InChI is InChI=1S/2C8H19N3.2ClHO4.2Cu.2H2O/c2*1-10-5-3-9-4-6-11(2)8-7-10;2*2-1(3,4)5;;;;/h2*9H,3-8H2,1-2H3;2*(H,2,3,4,5);;;2*1H2/q;;;;2*+2;;/p-4.
What are the key properties of dicopper;bis(1,4-dimethyl-1,4,7-triazonane);dihydroxide;diperchlorate?
dicopper;bis(1,4-dimethyl-1,4,7-triazonane);dihydroxide;diperchlorate has a molecular weight of 674.53 g/mol, XLogP of -10.96, 0 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(1,4-dimethyl-1,4,7-triazonane);dihydroxide;diperchlorate is sourced from PubChem (CID 139136559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).