2-carboxybenzoate;tetramethylazanium

C12H17NO4 — CID 12892904

IUPAC2-carboxybenzoate;tetramethylazanium
SMILESC[N+](C)(C)C.O=C([O-])c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4.C4H12N/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-5(2,3)4/h1-4H,(H,9,10)(H,11,12);1-4H3/q;+1/p-1
InChIKeyKQTFRASJMFIJPC-UHFFFAOYSA-M
MW239.27 g/mol
LogP0.07
Rot. Bonds2

About 2-carboxybenzoate;tetramethylazanium

2-carboxybenzoate;tetramethylazanium (PubChem CID 12892904) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-carboxybenzoate;tetramethylazanium.

Molecular Properties

Compound Name2-carboxybenzoate;tetramethylazanium
PubChem CID12892904
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-carboxybenzoate;tetramethylazanium
SMILESC[N+](C)(C)C.O=C([O-])c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4.C4H12N/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-5(2,3)4/h1-4H,(H,9,10)(H,11,12);1-4H3/q;+1/p-1
InChIKeyKQTFRASJMFIJPC-UHFFFAOYSA-M
XLogP0.07
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.07
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 2-carboxybenzoate;tetramethylazanium?
The IUPAC name of 2-carboxybenzoate;tetramethylazanium (CID 12892904) is 2-carboxybenzoate;tetramethylazanium.
What is the SMILES notation for 2-carboxybenzoate;tetramethylazanium?
The canonical SMILES for 2-carboxybenzoate;tetramethylazanium is C[N+](C)(C)C.O=C([O-])c1ccccc1C(=O)O.
What is the InChIKey of 2-carboxybenzoate;tetramethylazanium?
The InChIKey is KQTFRASJMFIJPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6O4.C4H12N/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-5(2,3)4/h1-4H,(H,9,10)(H,11,12);1-4H3/q;+1/p-1.
What are the key properties of 2-carboxybenzoate;tetramethylazanium?
2-carboxybenzoate;tetramethylazanium has a molecular weight of 239.27 g/mol, XLogP of 0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxybenzoate;tetramethylazanium is sourced from PubChem (CID 12892904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).