dibutylazanium;propanoate

C11H25NO2 — CID 157010740

IUPACdibutylazanium;propanoate
SMILESCCC(=O)[O-].CCCC[NH2+]CCCC
InChIInChI=1S/C8H19N.C3H6O2/c1-3-5-7-9-8-6-4-2;1-2-3(4)5/h9H,3-8H2,1-2H3;2H2,1H3,(H,4,5)
InChIKeyORQDKHZEAZZYHH-UHFFFAOYSA-N
MW203.33 g/mol
LogP0.30
Rot. Bonds7

About dibutylazanium;propanoate

dibutylazanium;propanoate (PubChem CID 157010740) has the molecular formula C11H25NO2 and a molecular weight of 203.33 g/mol. Its IUPAC name is dibutylazanium;propanoate.

Molecular Properties

Compound Namedibutylazanium;propanoate
PubChem CID157010740
Molecular FormulaC11H25NO2
Molecular Weight203.33 g/mol
Exact Mass203.19
IUPAC Namedibutylazanium;propanoate
SMILESCCC(=O)[O-].CCCC[NH2+]CCCC
InChIInChI=1S/C8H19N.C3H6O2/c1-3-5-7-9-8-6-4-2;1-2-3(4)5/h9H,3-8H2,1-2H3;2H2,1H3,(H,4,5)
InChIKeyORQDKHZEAZZYHH-UHFFFAOYSA-N
XLogP0.30
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze dibutylazanium;propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dibutylazanium;propanoate?
The IUPAC name of dibutylazanium;propanoate (CID 157010740) is dibutylazanium;propanoate.
What is the SMILES notation for dibutylazanium;propanoate?
The canonical SMILES for dibutylazanium;propanoate is CCC(=O)[O-].CCCC[NH2+]CCCC.
What is the InChIKey of dibutylazanium;propanoate?
The InChIKey is ORQDKHZEAZZYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.C3H6O2/c1-3-5-7-9-8-6-4-2;1-2-3(4)5/h9H,3-8H2,1-2H3;2H2,1H3,(H,4,5).
What are the key properties of dibutylazanium;propanoate?
dibutylazanium;propanoate has a molecular weight of 203.33 g/mol, XLogP of 0.30, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dibutylazanium;propanoate is sourced from PubChem (CID 157010740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).