bis(1H-imidazol-3-ium);oxalate

C8H10N4O4 — CID 66898159

IUPACbis(1H-imidazol-3-ium);oxalate
SMILESO=C([O-])C(=O)[O-].c1c[nH+]c[nH]1.c1c[nH+]c[nH]1
InChIInChI=1S/2C3H4N2.C2H2O4/c2*1-2-5-3-4-1;3-1(4)2(5)6/h2*1-3H,(H,4,5);(H,3,4)(H,5,6)
InChIKeyHIYDXJFPBJSTFJ-UHFFFAOYSA-N
MW226.19 g/mol
LogP-3.86
Rot. Bonds

About bis(1H-imidazol-3-ium);oxalate

bis(1H-imidazol-3-ium);oxalate (PubChem CID 66898159) has the molecular formula C8H10N4O4 and a molecular weight of 226.19 g/mol. Its IUPAC name is bis(1H-imidazol-3-ium);oxalate.

Molecular Properties

Compound Namebis(1H-imidazol-3-ium);oxalate
PubChem CID66898159
Molecular FormulaC8H10N4O4
Molecular Weight226.19 g/mol
Exact Mass226.07
IUPAC Namebis(1H-imidazol-3-ium);oxalate
SMILESO=C([O-])C(=O)[O-].c1c[nH+]c[nH]1.c1c[nH+]c[nH]1
InChIInChI=1S/2C3H4N2.C2H2O4/c2*1-2-5-3-4-1;3-1(4)2(5)6/h2*1-3H,(H,4,5);(H,3,4)(H,5,6)
InChIKeyHIYDXJFPBJSTFJ-UHFFFAOYSA-N
XLogP-3.86
TPSA140.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 5-3.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(1H-imidazol-3-ium);oxalate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(1H-imidazol-3-ium);oxalate?
The IUPAC name of bis(1H-imidazol-3-ium);oxalate (CID 66898159) is bis(1H-imidazol-3-ium);oxalate.
What is the SMILES notation for bis(1H-imidazol-3-ium);oxalate?
The canonical SMILES for bis(1H-imidazol-3-ium);oxalate is O=C([O-])C(=O)[O-].c1c[nH+]c[nH]1.c1c[nH+]c[nH]1.
What is the InChIKey of bis(1H-imidazol-3-ium);oxalate?
The InChIKey is HIYDXJFPBJSTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H4N2.C2H2O4/c2*1-2-5-3-4-1;3-1(4)2(5)6/h2*1-3H,(H,4,5);(H,3,4)(H,5,6).
What are the key properties of bis(1H-imidazol-3-ium);oxalate?
bis(1H-imidazol-3-ium);oxalate has a molecular weight of 226.19 g/mol, XLogP of -3.86, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-imidazol-3-ium);oxalate is sourced from PubChem (CID 66898159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).