didecyl-(2-hydroxyethyl)-methylazanium;propanoate

C26H55NO3 — CID 13391427

IUPACdidecyl-(2-hydroxyethyl)-methylazanium;propanoate
SMILESCCC(=O)[O-].CCCCCCCCCC[N+](C)(CCO)CCCCCCCCCC
InChIInChI=1S/C23H50NO.C3H6O2/c1-4-6-8-10-12-14-16-18-20-24(3,22-23-25)21-19-17-15-13-11-9-7-5-2;1-2-3(4)5/h25H,4-23H2,1-3H3;2H2,1H3,(H,4,5)/q+1;/p-1
InChIKeyXUTIEMBVTKIGAD-UHFFFAOYSA-M
MW429.73 g/mol
LogP5.85
Rot. Bonds21

About didecyl-(2-hydroxyethyl)-methylazanium;propanoate

didecyl-(2-hydroxyethyl)-methylazanium;propanoate (PubChem CID 13391427) has the molecular formula C26H55NO3 and a molecular weight of 429.73 g/mol. Its IUPAC name is didecyl-(2-hydroxyethyl)-methylazanium;propanoate.

Molecular Properties

Compound Namedidecyl-(2-hydroxyethyl)-methylazanium;propanoate
PubChem CID13391427
Molecular FormulaC26H55NO3
Molecular Weight429.73 g/mol
Exact Mass429.42
IUPAC Namedidecyl-(2-hydroxyethyl)-methylazanium;propanoate
SMILESCCC(=O)[O-].CCCCCCCCCC[N+](C)(CCO)CCCCCCCCCC
InChIInChI=1S/C23H50NO.C3H6O2/c1-4-6-8-10-12-14-16-18-20-24(3,22-23-25)21-19-17-15-13-11-9-7-5-2;1-2-3(4)5/h25H,4-23H2,1-3H3;2H2,1H3,(H,4,5)/q+1;/p-1
InChIKeyXUTIEMBVTKIGAD-UHFFFAOYSA-M
XLogP5.85
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.73
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of didecyl-(2-hydroxyethyl)-methylazanium;propanoate?
The IUPAC name of didecyl-(2-hydroxyethyl)-methylazanium;propanoate (CID 13391427) is didecyl-(2-hydroxyethyl)-methylazanium;propanoate.
What is the SMILES notation for didecyl-(2-hydroxyethyl)-methylazanium;propanoate?
The canonical SMILES for didecyl-(2-hydroxyethyl)-methylazanium;propanoate is CCC(=O)[O-].CCCCCCCCCC[N+](C)(CCO)CCCCCCCCCC.
What is the InChIKey of didecyl-(2-hydroxyethyl)-methylazanium;propanoate?
The InChIKey is XUTIEMBVTKIGAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H50NO.C3H6O2/c1-4-6-8-10-12-14-16-18-20-24(3,22-23-25)21-19-17-15-13-11-9-7-5-2;1-2-3(4)5/h25H,4-23H2,1-3H3;2H2,1H3,(H,4,5)/q+1;/p-1.
What are the key properties of didecyl-(2-hydroxyethyl)-methylazanium;propanoate?
didecyl-(2-hydroxyethyl)-methylazanium;propanoate has a molecular weight of 429.73 g/mol, XLogP of 5.85, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for didecyl-(2-hydroxyethyl)-methylazanium;propanoate is sourced from PubChem (CID 13391427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).