2-ethylbutanoate;tetrabutylazanium

C22H47NO2 — CID 146468893

IUPAC2-ethylbutanoate;tetrabutylazanium
SMILESCCC(CC)C(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C6H12O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3-5(4-2)6(7)8/h5-16H2,1-4H3;5H,3-4H2,1-2H3,(H,7,8)/q+1;/p-1
InChIKeyXHZKMRUOJLJABR-UHFFFAOYSA-M
MW357.62 g/mol
LogP5.18
Rot. Bonds15

About 2-ethylbutanoate;tetrabutylazanium

2-ethylbutanoate;tetrabutylazanium (PubChem CID 146468893) has the molecular formula C22H47NO2 and a molecular weight of 357.62 g/mol. Its IUPAC name is 2-ethylbutanoate;tetrabutylazanium.

Molecular Properties

Compound Name2-ethylbutanoate;tetrabutylazanium
PubChem CID146468893
Molecular FormulaC22H47NO2
Molecular Weight357.62 g/mol
Exact Mass357.36
IUPAC Name2-ethylbutanoate;tetrabutylazanium
SMILESCCC(CC)C(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C6H12O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3-5(4-2)6(7)8/h5-16H2,1-4H3;5H,3-4H2,1-2H3,(H,7,8)/q+1;/p-1
InChIKeyXHZKMRUOJLJABR-UHFFFAOYSA-M
XLogP5.18
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.62
LogP ≤ 55.18
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 2-ethylbutanoate;tetrabutylazanium?
The IUPAC name of 2-ethylbutanoate;tetrabutylazanium (CID 146468893) is 2-ethylbutanoate;tetrabutylazanium.
What is the SMILES notation for 2-ethylbutanoate;tetrabutylazanium?
The canonical SMILES for 2-ethylbutanoate;tetrabutylazanium is CCC(CC)C(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of 2-ethylbutanoate;tetrabutylazanium?
The InChIKey is XHZKMRUOJLJABR-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C6H12O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3-5(4-2)6(7)8/h5-16H2,1-4H3;5H,3-4H2,1-2H3,(H,7,8)/q+1;/p-1.
What are the key properties of 2-ethylbutanoate;tetrabutylazanium?
2-ethylbutanoate;tetrabutylazanium has a molecular weight of 357.62 g/mol, XLogP of 5.18, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutanoate;tetrabutylazanium is sourced from PubChem (CID 146468893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).