tris(1H-benzimidazole);2-(carboxylatomethoxy)acetate;cobalt(2+)

C25H22CoN6O5 — CID 139068436

IUPACtris(1H-benzimidazole);2-(carboxylatomethoxy)acetate;cobalt(2+)
SMILESO=C([O-])COCC(=O)[O-].[Co+2].c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1
InChIInChI=1S/3C7H6N2.C4H6O5.Co/c3*1-2-4-7-6(3-1)8-5-9-7;5-3(6)1-9-2-4(7)8;/h3*1-5H,(H,8,9);1-2H2,(H,5,6)(H,7,8);/q;;;;+2/p-2
InChIKeyZFDVVTMQWFJEMZ-UHFFFAOYSA-L
MW545.42 g/mol
LogP1.19
Rot. Bonds4

About tris(1H-benzimidazole);2-(carboxylatomethoxy)acetate;cobalt(2+)

tris(1H-benzimidazole);2-(carboxylatomethoxy)acetate;cobalt(2+) (PubChem CID 139068436) has the molecular formula C25H22CoN6O5 and a molecular weight of 545.42 g/mol. Its IUPAC name is tris(1H-benzimidazole);2-(carboxylatomethoxy)acetate;cobalt(2+).

Molecular Properties

Compound Nametris(1H-benzimidazole);2-(carboxylatomethoxy)acetate;cobalt(2+)
PubChem CID139068436
Molecular FormulaC25H22CoN6O5
Molecular Weight545.42 g/mol
Exact Mass545.10
IUPAC Nametris(1H-benzimidazole);2-(carboxylatomethoxy)acetate;cobalt(2+)
SMILESO=C([O-])COCC(=O)[O-].[Co+2].c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1
InChIInChI=1S/3C7H6N2.C4H6O5.Co/c3*1-2-4-7-6(3-1)8-5-9-7;5-3(6)1-9-2-4(7)8;/h3*1-5H,(H,8,9);1-2H2,(H,5,6)(H,7,8);/q;;;;+2/p-2
InChIKeyZFDVVTMQWFJEMZ-UHFFFAOYSA-L
XLogP1.19
TPSA175.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.42
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tris(1H-benzimidazole);2-(carboxylatomethoxy)acetate;cobalt(2+)?
The IUPAC name of tris(1H-benzimidazole);2-(carboxylatomethoxy)acetate;cobalt(2+) (CID 139068436) is tris(1H-benzimidazole);2-(carboxylatomethoxy)acetate;cobalt(2+).
What is the SMILES notation for tris(1H-benzimidazole);2-(carboxylatomethoxy)acetate;cobalt(2+)?
The canonical SMILES for tris(1H-benzimidazole);2-(carboxylatomethoxy)acetate;cobalt(2+) is O=C([O-])COCC(=O)[O-].[Co+2].c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.
What is the InChIKey of tris(1H-benzimidazole);2-(carboxylatomethoxy)acetate;cobalt(2+)?
The InChIKey is ZFDVVTMQWFJEMZ-UHFFFAOYSA-L. The full InChI is InChI=1S/3C7H6N2.C4H6O5.Co/c3*1-2-4-7-6(3-1)8-5-9-7;5-3(6)1-9-2-4(7)8;/h3*1-5H,(H,8,9);1-2H2,(H,5,6)(H,7,8);/q;;;;+2/p-2.
What are the key properties of tris(1H-benzimidazole);2-(carboxylatomethoxy)acetate;cobalt(2+)?
tris(1H-benzimidazole);2-(carboxylatomethoxy)acetate;cobalt(2+) has a molecular weight of 545.42 g/mol, XLogP of 1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1H-benzimidazole);2-(carboxylatomethoxy)acetate;cobalt(2+) is sourced from PubChem (CID 139068436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).