cobalt(3+);tris(ethane-1,2-diamine);trinitrate

C6H24CoN9O9 — CID 12059588

IUPACcobalt(3+);tris(ethane-1,2-diamine);trinitrate
SMILESNCCN.NCCN.NCCN.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Co+3]
InChIInChI=1S/3C2H8N2.Co.3NO3/c3*3-1-2-4;;3*2-1(3)4/h3*1-4H2;;;;/q;;;+3;3*-1
InChIKeyMTCFUGCMXQVODX-UHFFFAOYSA-N
MW425.25 g/mol
LogP-4.01
Rot. Bonds3

About cobalt(3+);tris(ethane-1,2-diamine);trinitrate

cobalt(3+);tris(ethane-1,2-diamine);trinitrate (PubChem CID 12059588) has the molecular formula C6H24CoN9O9 and a molecular weight of 425.25 g/mol. Its IUPAC name is cobalt(3+);tris(ethane-1,2-diamine);trinitrate.

Molecular Properties

Compound Namecobalt(3+);tris(ethane-1,2-diamine);trinitrate
PubChem CID12059588
Molecular FormulaC6H24CoN9O9
Molecular Weight425.25 g/mol
Exact Mass425.10
IUPAC Namecobalt(3+);tris(ethane-1,2-diamine);trinitrate
SMILESNCCN.NCCN.NCCN.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Co+3]
InChIInChI=1S/3C2H8N2.Co.3NO3/c3*3-1-2-4;;3*2-1(3)4/h3*1-4H2;;;;/q;;;+3;3*-1
InChIKeyMTCFUGCMXQVODX-UHFFFAOYSA-N
XLogP-4.01
TPSA354.72 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500425.25
LogP ≤ 5-4.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cobalt(3+);tris(ethane-1,2-diamine);trinitrate?
The IUPAC name of cobalt(3+);tris(ethane-1,2-diamine);trinitrate (CID 12059588) is cobalt(3+);tris(ethane-1,2-diamine);trinitrate.
What is the SMILES notation for cobalt(3+);tris(ethane-1,2-diamine);trinitrate?
The canonical SMILES for cobalt(3+);tris(ethane-1,2-diamine);trinitrate is NCCN.NCCN.NCCN.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Co+3].
What is the InChIKey of cobalt(3+);tris(ethane-1,2-diamine);trinitrate?
The InChIKey is MTCFUGCMXQVODX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C2H8N2.Co.3NO3/c3*3-1-2-4;;3*2-1(3)4/h3*1-4H2;;;;/q;;;+3;3*-1.
What are the key properties of cobalt(3+);tris(ethane-1,2-diamine);trinitrate?
cobalt(3+);tris(ethane-1,2-diamine);trinitrate has a molecular weight of 425.25 g/mol, XLogP of -4.01, 3 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(3+);tris(ethane-1,2-diamine);trinitrate is sourced from PubChem (CID 12059588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).