3-carboxybenzoate;tetrabutylazanium

C24H41NO4 — CID 70574069

IUPAC3-carboxybenzoate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])c1cccc(C(=O)O)c1
InChIInChI=1S/C16H36N.C8H6O4/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;9-7(10)5-2-1-3-6(4-5)8(11)12/h5-16H2,1-4H3;1-4H,(H,9,10)(H,11,12)/q+1;/p-1
InChIKeyRCZMXFQVIKFYKT-UHFFFAOYSA-M
MW407.60 g/mol
LogP4.75
Rot. Bonds14

About 3-carboxybenzoate;tetrabutylazanium

3-carboxybenzoate;tetrabutylazanium (PubChem CID 70574069) has the molecular formula C24H41NO4 and a molecular weight of 407.60 g/mol. Its IUPAC name is 3-carboxybenzoate;tetrabutylazanium.

Molecular Properties

Compound Name3-carboxybenzoate;tetrabutylazanium
PubChem CID70574069
Molecular FormulaC24H41NO4
Molecular Weight407.60 g/mol
Exact Mass407.30
IUPAC Name3-carboxybenzoate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])c1cccc(C(=O)O)c1
InChIInChI=1S/C16H36N.C8H6O4/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;9-7(10)5-2-1-3-6(4-5)8(11)12/h5-16H2,1-4H3;1-4H,(H,9,10)(H,11,12)/q+1;/p-1
InChIKeyRCZMXFQVIKFYKT-UHFFFAOYSA-M
XLogP4.75
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.60
LogP ≤ 54.75
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;tetrabutylazanium?
The IUPAC name of 3-carboxybenzoate;tetrabutylazanium (CID 70574069) is 3-carboxybenzoate;tetrabutylazanium.
What is the SMILES notation for 3-carboxybenzoate;tetrabutylazanium?
The canonical SMILES for 3-carboxybenzoate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])c1cccc(C(=O)O)c1.
What is the InChIKey of 3-carboxybenzoate;tetrabutylazanium?
The InChIKey is RCZMXFQVIKFYKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C8H6O4/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;9-7(10)5-2-1-3-6(4-5)8(11)12/h5-16H2,1-4H3;1-4H,(H,9,10)(H,11,12)/q+1;/p-1.
What are the key properties of 3-carboxybenzoate;tetrabutylazanium?
3-carboxybenzoate;tetrabutylazanium has a molecular weight of 407.60 g/mol, XLogP of 4.75, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxybenzoate;tetrabutylazanium is sourced from PubChem (CID 70574069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).