bis(2-phenyl-1H-imidazol-3-ium) diacetate

C22H24N4O4 — CID 139078497

IUPACbis(2-phenyl-1H-imidazol-3-ium) diacetate
SMILESCC(=O)[O-].CC(=O)[O-].c1ccc(-c2[nH]cc[nH+]2)cc1.c1ccc(-c2[nH]cc[nH+]2)cc1
InChIInChI=1S/2C9H8N2.2C2H4O2/c2*1-2-4-8(5-3-1)9-10-6-7-11-9;2*1-2(3)4/h2*1-7H,(H,10,11);2*1H3,(H,3,4)
InChIKeyPEVPABHZJGHTMC-UHFFFAOYSA-N
MW408.46 g/mol
LogP0.50
Rot. Bonds2

About bis(2-phenyl-1H-imidazol-3-ium) diacetate

bis(2-phenyl-1H-imidazol-3-ium) diacetate (PubChem CID 139078497) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is bis(2-phenyl-1H-imidazol-3-ium) diacetate.

Molecular Properties

Compound Namebis(2-phenyl-1H-imidazol-3-ium) diacetate
PubChem CID139078497
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Namebis(2-phenyl-1H-imidazol-3-ium) diacetate
SMILESCC(=O)[O-].CC(=O)[O-].c1ccc(-c2[nH]cc[nH+]2)cc1.c1ccc(-c2[nH]cc[nH+]2)cc1
InChIInChI=1S/2C9H8N2.2C2H4O2/c2*1-2-4-8(5-3-1)9-10-6-7-11-9;2*1-2(3)4/h2*1-7H,(H,10,11);2*1H3,(H,3,4)
InChIKeyPEVPABHZJGHTMC-UHFFFAOYSA-N
XLogP0.50
TPSA140.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(2-phenyl-1H-imidazol-3-ium) diacetate?
The IUPAC name of bis(2-phenyl-1H-imidazol-3-ium) diacetate (CID 139078497) is bis(2-phenyl-1H-imidazol-3-ium) diacetate.
What is the SMILES notation for bis(2-phenyl-1H-imidazol-3-ium) diacetate?
The canonical SMILES for bis(2-phenyl-1H-imidazol-3-ium) diacetate is CC(=O)[O-].CC(=O)[O-].c1ccc(-c2[nH]cc[nH+]2)cc1.c1ccc(-c2[nH]cc[nH+]2)cc1.
What is the InChIKey of bis(2-phenyl-1H-imidazol-3-ium) diacetate?
The InChIKey is PEVPABHZJGHTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H8N2.2C2H4O2/c2*1-2-4-8(5-3-1)9-10-6-7-11-9;2*1-2(3)4/h2*1-7H,(H,10,11);2*1H3,(H,3,4).
What are the key properties of bis(2-phenyl-1H-imidazol-3-ium) diacetate?
bis(2-phenyl-1H-imidazol-3-ium) diacetate has a molecular weight of 408.46 g/mol, XLogP of 0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-phenyl-1H-imidazol-3-ium) diacetate is sourced from PubChem (CID 139078497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).