tetrabutylazanium benzoate

C23H41NO2 — CID 10981353

IUPACtetrabutylazanium benzoate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])c1ccccc1
InChIInChI=1S/C16H36N.C7H6O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8-7(9)6-4-2-1-3-5-6/h5-16H2,1-4H3;1-5H,(H,8,9)/q+1;/p-1
InChIKeyWGYONVRJGWHMKV-UHFFFAOYSA-M
MW363.59 g/mol
LogP5.05
Rot. Bonds13

About tetrabutylazanium benzoate

tetrabutylazanium benzoate (PubChem CID 10981353) has the molecular formula C23H41NO2 and a molecular weight of 363.59 g/mol. Its IUPAC name is tetrabutylazanium benzoate.

Molecular Properties

Compound Nametetrabutylazanium benzoate
PubChem CID10981353
Molecular FormulaC23H41NO2
Molecular Weight363.59 g/mol
Exact Mass363.31
IUPAC Nametetrabutylazanium benzoate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])c1ccccc1
InChIInChI=1S/C16H36N.C7H6O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8-7(9)6-4-2-1-3-5-6/h5-16H2,1-4H3;1-5H,(H,8,9)/q+1;/p-1
InChIKeyWGYONVRJGWHMKV-UHFFFAOYSA-M
XLogP5.05
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.59
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 tetrabutylazanium benzoate?
The IUPAC name of tetrabutylazanium benzoate (CID 10981353) is tetrabutylazanium benzoate.
What is the SMILES notation for tetrabutylazanium benzoate?
The canonical SMILES for tetrabutylazanium benzoate is CCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])c1ccccc1.
What is the InChIKey of tetrabutylazanium benzoate?
The InChIKey is WGYONVRJGWHMKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C7H6O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8-7(9)6-4-2-1-3-5-6/h5-16H2,1-4H3;1-5H,(H,8,9)/q+1;/p-1.
What are the key properties of tetrabutylazanium benzoate?
tetrabutylazanium benzoate has a molecular weight of 363.59 g/mol, XLogP of 5.05, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabutylazanium benzoate is sourced from PubChem (CID 10981353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).