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'}

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Related Compounds

tetrakis(4-carboxy-2,6-dihydroxyphenolate);tin(4+)
CID 175913194
bismuth 4-carboxy-2,6-dihydroxyphenolate
CID 54698176
trisodium;tris(4-carboxy-2,6-dihydroxyphenolate)
CID 139835133
hexakis(4-carboxy-2,6-dihydroxyphenolate);gadolinium(3+);scandium(3+)
CID 173410095
bismuth;copper;pentakis(4-carboxy-2,6-dihydroxyphenolate)
CID 175210164
4-carboxy-2,6-dihydroxyphenolate;trimethylazanium;chloride
CID 174633129
bismuth;4-carboxy-2,6-dihydroxyphenolate;hydroxide;iodide
CID 54682471
4-carboxy-2-(5-carboxy-3-hydroxy-2-oxidophenyl)-6-hydroxyphenolate
CID 54750826
4-carboxy-2,6-dihydroxyphenolate;piperazin-1-ium
CID 87904175
4-(4-carboxyphenyl)sulfonylbenzoic acid;bis(tetraethylazanium)
CID 67781976
4-(4-carboxyphenyl)sulfanylbenzoic acid;bis(tetraethylazanium)
CID 67856181
4-ethoxy-3,5-dihydroxybenzoic acid
CID 55283148

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).