cobalt(3+);oxalate;1,4,7,10-tetrazacyclododecane;perchlorate

C10H20ClCoN4O8 — CID 139154121

IUPACcobalt(3+);oxalate;1,4,7,10-tetrazacyclododecane;perchlorate
SMILESC1CNCCNCCNCCN1.O=C([O-])C(=O)[O-].[Co+3].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C8H20N4.C2H2O4.ClHO4.Co/c1-2-10-5-6-12-8-7-11-4-3-9-1;3-1(4)2(5)6;2-1(3,4)5;/h9-12H,1-8H2;(H,3,4)(H,5,6);(H,2,3,4,5);/q;;;+3/p-3
InChIKeySJORCILJMVGPQX-UHFFFAOYSA-K
MW418.68 g/mol
LogP-9.91
Rot. Bonds

About cobalt(3+);oxalate;1,4,7,10-tetrazacyclododecane;perchlorate

cobalt(3+);oxalate;1,4,7,10-tetrazacyclododecane;perchlorate (PubChem CID 139154121) has the molecular formula C10H20ClCoN4O8 and a molecular weight of 418.68 g/mol. Its IUPAC name is cobalt(3+);oxalate;1,4,7,10-tetrazacyclododecane;perchlorate.

Molecular Properties

Compound Namecobalt(3+);oxalate;1,4,7,10-tetrazacyclododecane;perchlorate
PubChem CID139154121
Molecular FormulaC10H20ClCoN4O8
Molecular Weight418.68 g/mol
Exact Mass418.03
IUPAC Namecobalt(3+);oxalate;1,4,7,10-tetrazacyclododecane;perchlorate
SMILESC1CNCCNCCNCCN1.O=C([O-])C(=O)[O-].[Co+3].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C8H20N4.C2H2O4.ClHO4.Co/c1-2-10-5-6-12-8-7-11-4-3-9-1;3-1(4)2(5)6;2-1(3,4)5;/h9-12H,1-8H2;(H,3,4)(H,5,6);(H,2,3,4,5);/q;;;+3/p-3
InChIKeySJORCILJMVGPQX-UHFFFAOYSA-K
XLogP-9.91
TPSA220.62 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.68
LogP ≤ 5-9.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

manganese;manganese(3+);bis(oxygen(2-));bis(1,4,7,10-tetrazacyclododecane);dichloride;perchlorate
CID 139180336
dicalcium;oxalate;oxygen(2-)
CID 172811671
aluminum;calcium;oxalate
CID 172855033
calcium;zinc;oxalate
CID 174638991
iron(3+);oxalate
CID 165359506
chromium(6+);oxalate
CID 138397959
tetraazanium oxalate
CID 22167731
cerium;oxalate
CID 8762
cesium oxalate
CID 53436195
diazanium;oxalate
CID 14213
oxalate;silicon(4+)
CID 19840044
oxalate;bis(ruthenium(3+))
CID 57371303

Frequently Asked Questions

What is the IUPAC name of cobalt(3+);oxalate;1,4,7,10-tetrazacyclododecane;perchlorate?
The IUPAC name of cobalt(3+);oxalate;1,4,7,10-tetrazacyclododecane;perchlorate (CID 139154121) is cobalt(3+);oxalate;1,4,7,10-tetrazacyclododecane;perchlorate.
What is the SMILES notation for cobalt(3+);oxalate;1,4,7,10-tetrazacyclododecane;perchlorate?
The canonical SMILES for cobalt(3+);oxalate;1,4,7,10-tetrazacyclododecane;perchlorate is C1CNCCNCCNCCN1.O=C([O-])C(=O)[O-].[Co+3].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of cobalt(3+);oxalate;1,4,7,10-tetrazacyclododecane;perchlorate?
The InChIKey is SJORCILJMVGPQX-UHFFFAOYSA-K. The full InChI is InChI=1S/C8H20N4.C2H2O4.ClHO4.Co/c1-2-10-5-6-12-8-7-11-4-3-9-1;3-1(4)2(5)6;2-1(3,4)5;/h9-12H,1-8H2;(H,3,4)(H,5,6);(H,2,3,4,5);/q;;;+3/p-3.
What are the key properties of cobalt(3+);oxalate;1,4,7,10-tetrazacyclododecane;perchlorate?
cobalt(3+);oxalate;1,4,7,10-tetrazacyclododecane;perchlorate has a molecular weight of 418.68 g/mol, XLogP of -9.91, 0 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(3+);oxalate;1,4,7,10-tetrazacyclododecane;perchlorate is sourced from PubChem (CID 139154121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).