3-carboxybenzoate;tetraethylazanium

C16H25NO4 — CID 70574123

IUPAC3-carboxybenzoate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=C([O-])c1cccc(C(=O)O)c1
InChIInChI=1S/C8H20N.C8H6O4/c1-5-9(6-2,7-3)8-4;9-7(10)5-2-1-3-6(4-5)8(11)12/h5-8H2,1-4H3;1-4H,(H,9,10)(H,11,12)/q+1;/p-1
InChIKeyXZDCODNLFQQXNU-UHFFFAOYSA-M
MW295.38 g/mol
LogP1.63
Rot. Bonds6

About 3-carboxybenzoate;tetraethylazanium

3-carboxybenzoate;tetraethylazanium (PubChem CID 70574123) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-carboxybenzoate;tetraethylazanium.

Molecular Properties

Compound Name3-carboxybenzoate;tetraethylazanium
PubChem CID70574123
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name3-carboxybenzoate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.O=C([O-])c1cccc(C(=O)O)c1
InChIInChI=1S/C8H20N.C8H6O4/c1-5-9(6-2,7-3)8-4;9-7(10)5-2-1-3-6(4-5)8(11)12/h5-8H2,1-4H3;1-4H,(H,9,10)(H,11,12)/q+1;/p-1
InChIKeyXZDCODNLFQQXNU-UHFFFAOYSA-M
XLogP1.63
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-carboxybenzoate;tetraethylazanium?
The IUPAC name of 3-carboxybenzoate;tetraethylazanium (CID 70574123) is 3-carboxybenzoate;tetraethylazanium.
What is the SMILES notation for 3-carboxybenzoate;tetraethylazanium?
The canonical SMILES for 3-carboxybenzoate;tetraethylazanium is CC[N+](CC)(CC)CC.O=C([O-])c1cccc(C(=O)O)c1.
What is the InChIKey of 3-carboxybenzoate;tetraethylazanium?
The InChIKey is XZDCODNLFQQXNU-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.C8H6O4/c1-5-9(6-2,7-3)8-4;9-7(10)5-2-1-3-6(4-5)8(11)12/h5-8H2,1-4H3;1-4H,(H,9,10)(H,11,12)/q+1;/p-1.
What are the key properties of 3-carboxybenzoate;tetraethylazanium?
3-carboxybenzoate;tetraethylazanium has a molecular weight of 295.38 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxybenzoate;tetraethylazanium is sourced from PubChem (CID 70574123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).