cobalt(3+);ethane-1,2-diamine;bis(2-imidazol-3-id-2-ylpyridine);nitrate;hydrate

C18H22CoN9O4 — CID 139084452

IUPACcobalt(3+);ethane-1,2-diamine;bis(2-imidazol-3-id-2-ylpyridine);nitrate;hydrate
SMILESNCCN.O.O=[N+]([O-])[O-].[Co+3].c1ccc(-c2ncc[n-]2)nc1.c1ccc(-c2ncc[n-]2)nc1
InChIInChI=1S/2C8H6N3.C2H8N2.Co.NO3.H2O/c2*1-2-4-9-7(3-1)8-10-5-6-11-8;3-1-2-4;;2-1(3)4;/h2*1-6H;1-4H2;;;1H2/q2*-1;;+3;-1;
InChIKeyHSUYMRUXDBMSIF-UHFFFAOYSA-N
MW487.37 g/mol
LogP0.04
Rot. Bonds3

About cobalt(3+);ethane-1,2-diamine;bis(2-imidazol-3-id-2-ylpyridine);nitrate;hydrate

cobalt(3+);ethane-1,2-diamine;bis(2-imidazol-3-id-2-ylpyridine);nitrate;hydrate (PubChem CID 139084452) has the molecular formula C18H22CoN9O4 and a molecular weight of 487.37 g/mol. Its IUPAC name is cobalt(3+);ethane-1,2-diamine;bis(2-imidazol-3-id-2-ylpyridine);nitrate;hydrate.

Molecular Properties

Compound Namecobalt(3+);ethane-1,2-diamine;bis(2-imidazol-3-id-2-ylpyridine);nitrate;hydrate
PubChem CID139084452
Molecular FormulaC18H22CoN9O4
Molecular Weight487.37 g/mol
Exact Mass487.11
IUPAC Namecobalt(3+);ethane-1,2-diamine;bis(2-imidazol-3-id-2-ylpyridine);nitrate;hydrate
SMILESNCCN.O.O=[N+]([O-])[O-].[Co+3].c1ccc(-c2ncc[n-]2)nc1.c1ccc(-c2ncc[n-]2)nc1
InChIInChI=1S/2C8H6N3.C2H8N2.Co.NO3.H2O/c2*1-2-4-9-7(3-1)8-10-5-6-11-8;3-1-2-4;;2-1(3)4;/h2*1-6H;1-4H2;;;1H2/q2*-1;;+3;-1;
InChIKeyHSUYMRUXDBMSIF-UHFFFAOYSA-N
XLogP0.04
TPSA229.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.37
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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+);ethane-1,2-diamine;bis(2-imidazol-3-id-2-ylpyridine);nitrate;hydrate?
The IUPAC name of cobalt(3+);ethane-1,2-diamine;bis(2-imidazol-3-id-2-ylpyridine);nitrate;hydrate (CID 139084452) is cobalt(3+);ethane-1,2-diamine;bis(2-imidazol-3-id-2-ylpyridine);nitrate;hydrate.
What is the SMILES notation for cobalt(3+);ethane-1,2-diamine;bis(2-imidazol-3-id-2-ylpyridine);nitrate;hydrate?
The canonical SMILES for cobalt(3+);ethane-1,2-diamine;bis(2-imidazol-3-id-2-ylpyridine);nitrate;hydrate is NCCN.O.O=[N+]([O-])[O-].[Co+3].c1ccc(-c2ncc[n-]2)nc1.c1ccc(-c2ncc[n-]2)nc1.
What is the InChIKey of cobalt(3+);ethane-1,2-diamine;bis(2-imidazol-3-id-2-ylpyridine);nitrate;hydrate?
The InChIKey is HSUYMRUXDBMSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H6N3.C2H8N2.Co.NO3.H2O/c2*1-2-4-9-7(3-1)8-10-5-6-11-8;3-1-2-4;;2-1(3)4;/h2*1-6H;1-4H2;;;1H2/q2*-1;;+3;-1;.
What are the key properties of cobalt(3+);ethane-1,2-diamine;bis(2-imidazol-3-id-2-ylpyridine);nitrate;hydrate?
cobalt(3+);ethane-1,2-diamine;bis(2-imidazol-3-id-2-ylpyridine);nitrate;hydrate has a molecular weight of 487.37 g/mol, XLogP of 0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(3+);ethane-1,2-diamine;bis(2-imidazol-3-id-2-ylpyridine);nitrate;hydrate is sourced from PubChem (CID 139084452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).