cobalt(3+);ethane-1,2-diamine;1,4,7,10-tetrazacyclododecane;triperchlorate

C10H28Cl3CoN6O12 — CID 139134257

IUPACcobalt(3+);ethane-1,2-diamine;1,4,7,10-tetrazacyclododecane;triperchlorate
SMILESC1CNCCNCCNCCN1.NCCN.[Co+3].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C8H20N4.C2H8N2.3ClHO4.Co/c1-2-10-5-6-12-8-7-11-4-3-9-1;3-1-2-4;3*2-1(3,4)5;/h9-12H,1-8H2;1-4H2;3*(H,2,3,4,5);/q;;;;;+3/p-3
InChIKeyDJJPGLFCIGUFHY-UHFFFAOYSA-K
MW589.66 g/mol
LogP-17.01
Rot. Bonds1

About cobalt(3+);ethane-1,2-diamine;1,4,7,10-tetrazacyclododecane;triperchlorate

cobalt(3+);ethane-1,2-diamine;1,4,7,10-tetrazacyclododecane;triperchlorate (PubChem CID 139134257) has the molecular formula C10H28Cl3CoN6O12 and a molecular weight of 589.66 g/mol. Its IUPAC name is cobalt(3+);ethane-1,2-diamine;1,4,7,10-tetrazacyclododecane;triperchlorate.

Molecular Properties

Compound Namecobalt(3+);ethane-1,2-diamine;1,4,7,10-tetrazacyclododecane;triperchlorate
PubChem CID139134257
Molecular FormulaC10H28Cl3CoN6O12
Molecular Weight589.66 g/mol
Exact Mass588.02
IUPAC Namecobalt(3+);ethane-1,2-diamine;1,4,7,10-tetrazacyclododecane;triperchlorate
SMILESC1CNCCNCCNCCN1.NCCN.[Co+3].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C8H20N4.C2H8N2.3ClHO4.Co/c1-2-10-5-6-12-8-7-11-4-3-9-1;3-1-2-4;3*2-1(3,4)5;/h9-12H,1-8H2;1-4H2;3*(H,2,3,4,5);/q;;;;;+3/p-3
InChIKeyDJJPGLFCIGUFHY-UHFFFAOYSA-K
XLogP-17.01
TPSA376.88 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500589.66
LogP ≤ 5-17.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

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Frequently Asked Questions

What is the IUPAC name of cobalt(3+);ethane-1,2-diamine;1,4,7,10-tetrazacyclododecane;triperchlorate?
The IUPAC name of cobalt(3+);ethane-1,2-diamine;1,4,7,10-tetrazacyclododecane;triperchlorate (CID 139134257) is cobalt(3+);ethane-1,2-diamine;1,4,7,10-tetrazacyclododecane;triperchlorate.
What is the SMILES notation for cobalt(3+);ethane-1,2-diamine;1,4,7,10-tetrazacyclododecane;triperchlorate?
The canonical SMILES for cobalt(3+);ethane-1,2-diamine;1,4,7,10-tetrazacyclododecane;triperchlorate is C1CNCCNCCNCCN1.NCCN.[Co+3].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of cobalt(3+);ethane-1,2-diamine;1,4,7,10-tetrazacyclododecane;triperchlorate?
The InChIKey is DJJPGLFCIGUFHY-UHFFFAOYSA-K. The full InChI is InChI=1S/C8H20N4.C2H8N2.3ClHO4.Co/c1-2-10-5-6-12-8-7-11-4-3-9-1;3-1-2-4;3*2-1(3,4)5;/h9-12H,1-8H2;1-4H2;3*(H,2,3,4,5);/q;;;;;+3/p-3.
What are the key properties of cobalt(3+);ethane-1,2-diamine;1,4,7,10-tetrazacyclododecane;triperchlorate?
cobalt(3+);ethane-1,2-diamine;1,4,7,10-tetrazacyclododecane;triperchlorate has a molecular weight of 589.66 g/mol, XLogP of -17.01, 1 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(3+);ethane-1,2-diamine;1,4,7,10-tetrazacyclododecane;triperchlorate is sourced from PubChem (CID 139134257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).