sodium 4-(dioctylamino)butanoate

C20H40NNaO2 — CID 101313458

IUPACsodium 4-(dioctylamino)butanoate
SMILESCCCCCCCCN(CCCCCCCC)CCCC(=O)[O-].[Na+]
InChIInChI=1S/C20H41NO2.Na/c1-3-5-7-9-11-13-17-21(19-15-16-20(22)23)18-14-12-10-8-6-4-2;/h3-19H2,1-2H3,(H,22,23);/q;+1/p-1
InChIKeyLRYJQIMGGYRUBJ-UHFFFAOYSA-M
MW349.54 g/mol
LogP1.54
Rot. Bonds18

About sodium 4-(dioctylamino)butanoate

sodium 4-(dioctylamino)butanoate (PubChem CID 101313458) has the molecular formula C20H40NNaO2 and a molecular weight of 349.54 g/mol. Its IUPAC name is sodium 4-(dioctylamino)butanoate.

Molecular Properties

Compound Namesodium 4-(dioctylamino)butanoate
PubChem CID101313458
Molecular FormulaC20H40NNaO2
Molecular Weight349.54 g/mol
Exact Mass349.30
IUPAC Namesodium 4-(dioctylamino)butanoate
SMILESCCCCCCCCN(CCCCCCCC)CCCC(=O)[O-].[Na+]
InChIInChI=1S/C20H41NO2.Na/c1-3-5-7-9-11-13-17-21(19-15-16-20(22)23)18-14-12-10-8-6-4-2;/h3-19H2,1-2H3,(H,22,23);/q;+1/p-1
InChIKeyLRYJQIMGGYRUBJ-UHFFFAOYSA-M
XLogP1.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.54
LogP ≤ 51.54
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-(dihexadecylamino)butanoate
CID 101313936
sodium 5-[di(nonyl)amino]pentanoate
CID 101314076
potassium 4-[di(undecyl)amino]butanoate
CID 101313863
calcium bis(9-(dioctylamino)nonanoate)
CID 101313608
potassium 6-[di(tricosyl)amino]hexanoate
CID 101314750
potassium 6-[di(nonadecyl)amino]hexanoate
CID 101314650
calcium bis(6-[di(tricosyl)amino]hexanoate)
CID 101314752
calcium bis(5-[di(henicosyl)amino]pentanoate)
CID 101314318
sodium 3-[di(tridecyl)amino]propanoate
CID 101313710
calcium bis(7-(dioctylamino)heptanoate)
CID 101313533
calcium bis(5-(dioctadecylamino)pentanoate)
CID 101314258
lithium 5-[di(tetradecyl)amino]pentanoate
CID 101314175

Frequently Asked Questions

What is the IUPAC name of sodium 4-(dioctylamino)butanoate?
The IUPAC name of sodium 4-(dioctylamino)butanoate (CID 101313458) is sodium 4-(dioctylamino)butanoate.
What is the SMILES notation for sodium 4-(dioctylamino)butanoate?
The canonical SMILES for sodium 4-(dioctylamino)butanoate is CCCCCCCCN(CCCCCCCC)CCCC(=O)[O-].[Na+].
What is the InChIKey of sodium 4-(dioctylamino)butanoate?
The InChIKey is LRYJQIMGGYRUBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H41NO2.Na/c1-3-5-7-9-11-13-17-21(19-15-16-20(22)23)18-14-12-10-8-6-4-2;/h3-19H2,1-2H3,(H,22,23);/q;+1/p-1.
What are the key properties of sodium 4-(dioctylamino)butanoate?
sodium 4-(dioctylamino)butanoate has a molecular weight of 349.54 g/mol, XLogP of 1.54, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(dioctylamino)butanoate is sourced from PubChem (CID 101313458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).