bis((3,4-dichlorophenyl)azanium);oxalate

C14H12Cl4N2O4 — CID 134117424

IUPACbis((3,4-dichlorophenyl)azanium);oxalate
SMILESO=C([O-])C(=O)[O-].[NH3+]c1ccc(Cl)c(Cl)c1.[NH3+]c1ccc(Cl)c(Cl)c1
InChIInChI=1S/2C6H5Cl2N.C2H2O4/c2*7-5-2-1-4(9)3-6(5)8;3-1(4)2(5)6/h2*1-3H,9H2;(H,3,4)(H,5,6)
InChIKeyMXFJLDSUMAOPJK-UHFFFAOYSA-N
MW414.07 g/mol
LogP0.22
Rot. Bonds

About bis((3,4-dichlorophenyl)azanium);oxalate

bis((3,4-dichlorophenyl)azanium);oxalate (PubChem CID 134117424) has the molecular formula C14H12Cl4N2O4 and a molecular weight of 414.07 g/mol. Its IUPAC name is bis((3,4-dichlorophenyl)azanium);oxalate.

Molecular Properties

Compound Namebis((3,4-dichlorophenyl)azanium);oxalate
PubChem CID134117424
Molecular FormulaC14H12Cl4N2O4
Molecular Weight414.07 g/mol
Exact Mass411.96
IUPAC Namebis((3,4-dichlorophenyl)azanium);oxalate
SMILESO=C([O-])C(=O)[O-].[NH3+]c1ccc(Cl)c(Cl)c1.[NH3+]c1ccc(Cl)c(Cl)c1
InChIInChI=1S/2C6H5Cl2N.C2H2O4/c2*7-5-2-1-4(9)3-6(5)8;3-1(4)2(5)6/h2*1-3H,9H2;(H,3,4)(H,5,6)
InChIKeyMXFJLDSUMAOPJK-UHFFFAOYSA-N
XLogP0.22
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.07
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis((3,4-dichlorophenyl)azanium);oxalate?
The IUPAC name of bis((3,4-dichlorophenyl)azanium);oxalate (CID 134117424) is bis((3,4-dichlorophenyl)azanium);oxalate.
What is the SMILES notation for bis((3,4-dichlorophenyl)azanium);oxalate?
The canonical SMILES for bis((3,4-dichlorophenyl)azanium);oxalate is O=C([O-])C(=O)[O-].[NH3+]c1ccc(Cl)c(Cl)c1.[NH3+]c1ccc(Cl)c(Cl)c1.
What is the InChIKey of bis((3,4-dichlorophenyl)azanium);oxalate?
The InChIKey is MXFJLDSUMAOPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H5Cl2N.C2H2O4/c2*7-5-2-1-4(9)3-6(5)8;3-1(4)2(5)6/h2*1-3H,9H2;(H,3,4)(H,5,6).
What are the key properties of bis((3,4-dichlorophenyl)azanium);oxalate?
bis((3,4-dichlorophenyl)azanium);oxalate has a molecular weight of 414.07 g/mol, XLogP of 0.22, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3,4-dichlorophenyl)azanium);oxalate is sourced from PubChem (CID 134117424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).