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

C14H14N4O4 — CID 67313532

IUPACbis(1H-imidazol-3-ium);phthalate
SMILESO=C([O-])c1ccccc1C(=O)[O-].c1c[nH+]c[nH]1.c1c[nH+]c[nH]1
InChIInChI=1S/C8H6O4.2C3H4N2/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-2-5-3-4-1/h1-4H,(H,9,10)(H,11,12);2*1-3H,(H,4,5)
InChIKeyKXTSPQCZQYDUGX-UHFFFAOYSA-N
MW302.29 g/mol
LogP-1.93
Rot. Bonds2

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

bis(1H-imidazol-3-ium);phthalate (PubChem CID 67313532) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is bis(1H-imidazol-3-ium);phthalate.

Molecular Properties

Compound Namebis(1H-imidazol-3-ium);phthalate
PubChem CID67313532
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC Namebis(1H-imidazol-3-ium);phthalate
SMILESO=C([O-])c1ccccc1C(=O)[O-].c1c[nH+]c[nH]1.c1c[nH+]c[nH]1
InChIInChI=1S/C8H6O4.2C3H4N2/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-2-5-3-4-1/h1-4H,(H,9,10)(H,11,12);2*1-3H,(H,4,5)
InChIKeyKXTSPQCZQYDUGX-UHFFFAOYSA-N
XLogP-1.93
TPSA140.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 5-1.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze bis(1H-imidazol-3-ium);phthalate 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);phthalate?
The IUPAC name of bis(1H-imidazol-3-ium);phthalate (CID 67313532) is bis(1H-imidazol-3-ium);phthalate.
What is the SMILES notation for bis(1H-imidazol-3-ium);phthalate?
The canonical SMILES for bis(1H-imidazol-3-ium);phthalate is O=C([O-])c1ccccc1C(=O)[O-].c1c[nH+]c[nH]1.c1c[nH+]c[nH]1.
What is the InChIKey of bis(1H-imidazol-3-ium);phthalate?
The InChIKey is KXTSPQCZQYDUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.2C3H4N2/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-2-5-3-4-1/h1-4H,(H,9,10)(H,11,12);2*1-3H,(H,4,5).
What are the key properties of bis(1H-imidazol-3-ium);phthalate?
bis(1H-imidazol-3-ium);phthalate has a molecular weight of 302.29 g/mol, XLogP of -1.93, 2 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);phthalate is sourced from PubChem (CID 67313532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).