potassium 4-(dihexadecylamino)butanoate

C36H72KNO2 — CID 101313936

IUPACpotassium 4-(dihexadecylamino)butanoate
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCCC(=O)[O-].[K+]
InChIInChI=1S/C36H73NO2.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37(35-31-32-36(38)39)34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-35H2,1-2H3,(H,38,39);/q;+1/p-1
InChIKeyJUEHVJLXEBNUOZ-UHFFFAOYSA-M
MW590.08 g/mol
LogP7.79
Rot. Bonds34

About potassium 4-(dihexadecylamino)butanoate

potassium 4-(dihexadecylamino)butanoate (PubChem CID 101313936) has the molecular formula C36H72KNO2 and a molecular weight of 590.08 g/mol. Its IUPAC name is potassium 4-(dihexadecylamino)butanoate.

Molecular Properties

Compound Namepotassium 4-(dihexadecylamino)butanoate
PubChem CID101313936
Molecular FormulaC36H72KNO2
Molecular Weight590.08 g/mol
Exact Mass589.52
IUPAC Namepotassium 4-(dihexadecylamino)butanoate
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCCC(=O)[O-].[K+]
InChIInChI=1S/C36H73NO2.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37(35-31-32-36(38)39)34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-35H2,1-2H3,(H,38,39);/q;+1/p-1
InChIKeyJUEHVJLXEBNUOZ-UHFFFAOYSA-M
XLogP7.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.08
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

potassium 4-[di(undecyl)amino]butanoate
CID 101313863
potassium 6-[di(tricosyl)amino]hexanoate
CID 101314750
sodium 4-(dioctylamino)butanoate
CID 101313458
potassium 6-[di(nonadecyl)amino]hexanoate
CID 101314650
calcium bis(6-[di(tricosyl)amino]hexanoate)
CID 101314752
calcium bis(9-(dioctylamino)nonanoate)
CID 101313608
calcium bis(5-[di(henicosyl)amino]pentanoate)
CID 101314318
lithium 5-(dioctylamino)pentanoate
CID 101313475
calcium bis(7-(dioctylamino)heptanoate)
CID 101313533
calcium bis(5-(dioctadecylamino)pentanoate)
CID 101314258
lithium 5-[di(tetradecyl)amino]pentanoate
CID 101314175
sodium 5-[di(nonyl)amino]pentanoate
CID 101314076

Frequently Asked Questions

What is the IUPAC name of potassium 4-(dihexadecylamino)butanoate?
The IUPAC name of potassium 4-(dihexadecylamino)butanoate (CID 101313936) is potassium 4-(dihexadecylamino)butanoate.
What is the SMILES notation for potassium 4-(dihexadecylamino)butanoate?
The canonical SMILES for potassium 4-(dihexadecylamino)butanoate is CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCCC(=O)[O-].[K+].
What is the InChIKey of potassium 4-(dihexadecylamino)butanoate?
The InChIKey is JUEHVJLXEBNUOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H73NO2.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37(35-31-32-36(38)39)34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-35H2,1-2H3,(H,38,39);/q;+1/p-1.
What are the key properties of potassium 4-(dihexadecylamino)butanoate?
potassium 4-(dihexadecylamino)butanoate has a molecular weight of 590.08 g/mol, XLogP of 7.79, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-(dihexadecylamino)butanoate is sourced from PubChem (CID 101313936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).