4-carboxybenzoate;1,3-dimethylimidazol-1-ium;1,3-dimethylimidazol-1-ium-2-carboxylate;methane;terephthalic acid

C28H32N4O10 — CID 161444150

IUPAC4-carboxybenzoate;1,3-dimethylimidazol-1-ium;1,3-dimethylimidazol-1-ium-2-carboxylate;methane;terephthalic acid
SMILESC.Cn1cc[n+](C)c1.Cn1cc[n+](C)c1C(=O)[O-].O=C(O)c1ccc(C(=O)O)cc1.O=C([O-])c1ccc(C(=O)O)cc1
InChIInChI=1S/2C8H6O4.C6H8N2O2.C5H9N2.CH4/c2*9-7(10)5-1-2-6(4-3-5)8(11)12;1-7-3-4-8(2)5(7)6(9)10;1-6-3-4-7(2)5-6;/h2*1-4H,(H,9,10)(H,11,12);3-4H,1-2H3;3-5H,1-2H3;1H4/q;;;+1;/p-1
InChIKeyVZRBNHOQVKJFLL-UHFFFAOYSA-M
MW584.58 g/mol
LogP-0.47
Rot. Bonds5

About 4-carboxybenzoate;1,3-dimethylimidazol-1-ium;1,3-dimethylimidazol-1-ium-2-carboxylate;methane;terephthalic acid

4-carboxybenzoate;1,3-dimethylimidazol-1-ium;1,3-dimethylimidazol-1-ium-2-carboxylate;methane;terephthalic acid (PubChem CID 161444150) has the molecular formula C28H32N4O10 and a molecular weight of 584.58 g/mol. Its IUPAC name is 4-carboxybenzoate;1,3-dimethylimidazol-1-ium;1,3-dimethylimidazol-1-ium-2-carboxylate;methane;terephthalic acid.

Molecular Properties

Compound Name4-carboxybenzoate;1,3-dimethylimidazol-1-ium;1,3-dimethylimidazol-1-ium-2-carboxylate;methane;terephthalic acid
PubChem CID161444150
Molecular FormulaC28H32N4O10
Molecular Weight584.58 g/mol
Exact Mass584.21
IUPAC Name4-carboxybenzoate;1,3-dimethylimidazol-1-ium;1,3-dimethylimidazol-1-ium-2-carboxylate;methane;terephthalic acid
SMILESC.Cn1cc[n+](C)c1.Cn1cc[n+](C)c1C(=O)[O-].O=C(O)c1ccc(C(=O)O)cc1.O=C([O-])c1ccc(C(=O)O)cc1
InChIInChI=1S/2C8H6O4.C6H8N2O2.C5H9N2.CH4/c2*9-7(10)5-1-2-6(4-3-5)8(11)12;1-7-3-4-8(2)5(7)6(9)10;1-6-3-4-7(2)5-6;/h2*1-4H,(H,9,10)(H,11,12);3-4H,1-2H3;3-5H,1-2H3;1H4/q;;;+1;/p-1
InChIKeyVZRBNHOQVKJFLL-UHFFFAOYSA-M
XLogP-0.47
TPSA209.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.58
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 4-carboxybenzoate;1,3-dimethylimidazol-1-ium;1,3-dimethylimidazol-1-ium-2-carboxylate;methane;terephthalic acid?
The IUPAC name of 4-carboxybenzoate;1,3-dimethylimidazol-1-ium;1,3-dimethylimidazol-1-ium-2-carboxylate;methane;terephthalic acid (CID 161444150) is 4-carboxybenzoate;1,3-dimethylimidazol-1-ium;1,3-dimethylimidazol-1-ium-2-carboxylate;methane;terephthalic acid.
What is the SMILES notation for 4-carboxybenzoate;1,3-dimethylimidazol-1-ium;1,3-dimethylimidazol-1-ium-2-carboxylate;methane;terephthalic acid?
The canonical SMILES for 4-carboxybenzoate;1,3-dimethylimidazol-1-ium;1,3-dimethylimidazol-1-ium-2-carboxylate;methane;terephthalic acid is C.Cn1cc[n+](C)c1.Cn1cc[n+](C)c1C(=O)[O-].O=C(O)c1ccc(C(=O)O)cc1.O=C([O-])c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-carboxybenzoate;1,3-dimethylimidazol-1-ium;1,3-dimethylimidazol-1-ium-2-carboxylate;methane;terephthalic acid?
The InChIKey is VZRBNHOQVKJFLL-UHFFFAOYSA-M. The full InChI is InChI=1S/2C8H6O4.C6H8N2O2.C5H9N2.CH4/c2*9-7(10)5-1-2-6(4-3-5)8(11)12;1-7-3-4-8(2)5(7)6(9)10;1-6-3-4-7(2)5-6;/h2*1-4H,(H,9,10)(H,11,12);3-4H,1-2H3;3-5H,1-2H3;1H4/q;;;+1;/p-1.
What are the key properties of 4-carboxybenzoate;1,3-dimethylimidazol-1-ium;1,3-dimethylimidazol-1-ium-2-carboxylate;methane;terephthalic acid?
4-carboxybenzoate;1,3-dimethylimidazol-1-ium;1,3-dimethylimidazol-1-ium-2-carboxylate;methane;terephthalic acid has a molecular weight of 584.58 g/mol, XLogP of -0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxybenzoate;1,3-dimethylimidazol-1-ium;1,3-dimethylimidazol-1-ium-2-carboxylate;methane;terephthalic acid is sourced from PubChem (CID 161444150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).