bis(2-(3-methylimidazol-3-ium-1-yl)acetate);palladium(2+);diacetate

C16H22N4O8Pd — CID 56930868

IUPACbis(2-(3-methylimidazol-3-ium-1-yl)acetate);palladium(2+);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].C[n+]1ccn(CC(=O)[O-])c1.C[n+]1ccn(CC(=O)[O-])c1.[Pd+2]
InChIInChI=1S/2C6H8N2O2.2C2H4O2.Pd/c2*1-7-2-3-8(5-7)4-6(9)10;2*1-2(3)4;/h2*2-3,5H,4H2,1H3;2*1H3,(H,3,4);/q;;;;+2/p-2
InChIKeyZIMCOHXOMBIHSH-UHFFFAOYSA-L
MW504.79 g/mol
LogP-6.37
Rot. Bonds4

About bis(2-(3-methylimidazol-3-ium-1-yl)acetate);palladium(2+);diacetate

bis(2-(3-methylimidazol-3-ium-1-yl)acetate);palladium(2+);diacetate (PubChem CID 56930868) has the molecular formula C16H22N4O8Pd and a molecular weight of 504.79 g/mol. Its IUPAC name is bis(2-(3-methylimidazol-3-ium-1-yl)acetate);palladium(2+);diacetate.

Molecular Properties

Compound Namebis(2-(3-methylimidazol-3-ium-1-yl)acetate);palladium(2+);diacetate
PubChem CID56930868
Molecular FormulaC16H22N4O8Pd
Molecular Weight504.79 g/mol
Exact Mass504.05
IUPAC Namebis(2-(3-methylimidazol-3-ium-1-yl)acetate);palladium(2+);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].C[n+]1ccn(CC(=O)[O-])c1.C[n+]1ccn(CC(=O)[O-])c1.[Pd+2]
InChIInChI=1S/2C6H8N2O2.2C2H4O2.Pd/c2*1-7-2-3-8(5-7)4-6(9)10;2*1-2(3)4;/h2*2-3,5H,4H2,1H3;2*1H3,(H,3,4);/q;;;;+2/p-2
InChIKeyZIMCOHXOMBIHSH-UHFFFAOYSA-L
XLogP-6.37
TPSA178.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.79
LogP ≤ 5-6.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-(3-methylimidazol-3-ium-1-yl)acetate);palladium(2+);diacetate?
The IUPAC name of bis(2-(3-methylimidazol-3-ium-1-yl)acetate);palladium(2+);diacetate (CID 56930868) is bis(2-(3-methylimidazol-3-ium-1-yl)acetate);palladium(2+);diacetate.
What is the SMILES notation for bis(2-(3-methylimidazol-3-ium-1-yl)acetate);palladium(2+);diacetate?
The canonical SMILES for bis(2-(3-methylimidazol-3-ium-1-yl)acetate);palladium(2+);diacetate is CC(=O)[O-].CC(=O)[O-].C[n+]1ccn(CC(=O)[O-])c1.C[n+]1ccn(CC(=O)[O-])c1.[Pd+2].
What is the InChIKey of bis(2-(3-methylimidazol-3-ium-1-yl)acetate);palladium(2+);diacetate?
The InChIKey is ZIMCOHXOMBIHSH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H8N2O2.2C2H4O2.Pd/c2*1-7-2-3-8(5-7)4-6(9)10;2*1-2(3)4;/h2*2-3,5H,4H2,1H3;2*1H3,(H,3,4);/q;;;;+2/p-2.
What are the key properties of bis(2-(3-methylimidazol-3-ium-1-yl)acetate);palladium(2+);diacetate?
bis(2-(3-methylimidazol-3-ium-1-yl)acetate);palladium(2+);diacetate has a molecular weight of 504.79 g/mol, XLogP of -6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3-methylimidazol-3-ium-1-yl)acetate);palladium(2+);diacetate is sourced from PubChem (CID 56930868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).