3-carboxybenzoate;tetrapropylazanium

C20H33NO4 — CID 70570937

IUPAC3-carboxybenzoate;tetrapropylazanium
SMILESCCC[N+](CCC)(CCC)CCC.O=C([O-])c1cccc(C(=O)O)c1
InChIInChI=1S/C12H28N.C8H6O4/c1-5-9-13(10-6-2,11-7-3)12-8-4;9-7(10)5-2-1-3-6(4-5)8(11)12/h5-12H2,1-4H3;1-4H,(H,9,10)(H,11,12)/q+1;/p-1
InChIKeyGLXHLMMDBYTARF-UHFFFAOYSA-M
MW351.49 g/mol
LogP3.19
Rot. Bonds10

About 3-carboxybenzoate;tetrapropylazanium

3-carboxybenzoate;tetrapropylazanium (PubChem CID 70570937) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is 3-carboxybenzoate;tetrapropylazanium.

Molecular Properties

Compound Name3-carboxybenzoate;tetrapropylazanium
PubChem CID70570937
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Name3-carboxybenzoate;tetrapropylazanium
SMILESCCC[N+](CCC)(CCC)CCC.O=C([O-])c1cccc(C(=O)O)c1
InChIInChI=1S/C12H28N.C8H6O4/c1-5-9-13(10-6-2,11-7-3)12-8-4;9-7(10)5-2-1-3-6(4-5)8(11)12/h5-12H2,1-4H3;1-4H,(H,9,10)(H,11,12)/q+1;/p-1
InChIKeyGLXHLMMDBYTARF-UHFFFAOYSA-M
XLogP3.19
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.19
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;tetrapropylazanium?
The IUPAC name of 3-carboxybenzoate;tetrapropylazanium (CID 70570937) is 3-carboxybenzoate;tetrapropylazanium.
What is the SMILES notation for 3-carboxybenzoate;tetrapropylazanium?
The canonical SMILES for 3-carboxybenzoate;tetrapropylazanium is CCC[N+](CCC)(CCC)CCC.O=C([O-])c1cccc(C(=O)O)c1.
What is the InChIKey of 3-carboxybenzoate;tetrapropylazanium?
The InChIKey is GLXHLMMDBYTARF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H28N.C8H6O4/c1-5-9-13(10-6-2,11-7-3)12-8-4;9-7(10)5-2-1-3-6(4-5)8(11)12/h5-12H2,1-4H3;1-4H,(H,9,10)(H,11,12)/q+1;/p-1.
What are the key properties of 3-carboxybenzoate;tetrapropylazanium?
3-carboxybenzoate;tetrapropylazanium has a molecular weight of 351.49 g/mol, XLogP of 3.19, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxybenzoate;tetrapropylazanium is sourced from PubChem (CID 70570937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).