4-carboxy-2,6-dihydroxyphenolate;tetraethylazanium

C15H25NO5 — CID 54723196

IUPAC4-carboxy-2,6-dihydroxyphenolate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=C(O)c1cc(O)c([O-])c(O)c1
InChIInChI=1S/C8H20N.C7H6O5/c1-5-9(6-2,7-3)8-4;8-4-1-3(7(11)12)2-5(9)6(4)10/h5-8H2,1-4H3;1-2,8-10H,(H,11,12)/q+1;/p-1
InChIKeyJEPHJSWMOJUDRO-UHFFFAOYSA-M
MW299.37 g/mol
LogP1.75
Rot. Bonds5

About 4-carboxy-2,6-dihydroxyphenolate;tetraethylazanium

4-carboxy-2,6-dihydroxyphenolate;tetraethylazanium (PubChem CID 54723196) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-carboxy-2,6-dihydroxyphenolate;tetraethylazanium.

Molecular Properties

Compound Name4-carboxy-2,6-dihydroxyphenolate;tetraethylazanium
PubChem CID54723196
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Name4-carboxy-2,6-dihydroxyphenolate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=C(O)c1cc(O)c([O-])c(O)c1
InChIInChI=1S/C8H20N.C7H6O5/c1-5-9(6-2,7-3)8-4;8-4-1-3(7(11)12)2-5(9)6(4)10/h5-8H2,1-4H3;1-2,8-10H,(H,11,12)/q+1;/p-1
InChIKeyJEPHJSWMOJUDRO-UHFFFAOYSA-M
XLogP1.75
TPSA100.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-carboxy-2,6-dihydroxyphenolate;tetraethylazanium 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 4-carboxy-2,6-dihydroxyphenolate;tetraethylazanium?
The IUPAC name of 4-carboxy-2,6-dihydroxyphenolate;tetraethylazanium (CID 54723196) is 4-carboxy-2,6-dihydroxyphenolate;tetraethylazanium.
What is the SMILES notation for 4-carboxy-2,6-dihydroxyphenolate;tetraethylazanium?
The canonical SMILES for 4-carboxy-2,6-dihydroxyphenolate;tetraethylazanium is CC[N+](CC)(CC)CC.O=C(O)c1cc(O)c([O-])c(O)c1.
What is the InChIKey of 4-carboxy-2,6-dihydroxyphenolate;tetraethylazanium?
The InChIKey is JEPHJSWMOJUDRO-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.C7H6O5/c1-5-9(6-2,7-3)8-4;8-4-1-3(7(11)12)2-5(9)6(4)10/h5-8H2,1-4H3;1-2,8-10H,(H,11,12)/q+1;/p-1.
What are the key properties of 4-carboxy-2,6-dihydroxyphenolate;tetraethylazanium?
4-carboxy-2,6-dihydroxyphenolate;tetraethylazanium has a molecular weight of 299.37 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxy-2,6-dihydroxyphenolate;tetraethylazanium is sourced from PubChem (CID 54723196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).