sodium 3-[di(tridecyl)amino]propanoate

C29H58NNaO2 — CID 101313710

IUPACsodium 3-[di(tridecyl)amino]propanoate
SMILESCCCCCCCCCCCCCN(CCCCCCCCCCCCC)CCC(=O)[O-].[Na+]
InChIInChI=1S/C29H59NO2.Na/c1-3-5-7-9-11-13-15-17-19-21-23-26-30(28-25-29(31)32)27-24-22-20-18-16-14-12-10-8-6-4-2;/h3-28H2,1-2H3,(H,31,32);/q;+1/p-1
InChIKeyOMADPDHUIBOWOU-UHFFFAOYSA-M
MW475.78 g/mol
LogP5.05
Rot. Bonds27

About sodium 3-[di(tridecyl)amino]propanoate

sodium 3-[di(tridecyl)amino]propanoate (PubChem CID 101313710) has the molecular formula C29H58NNaO2 and a molecular weight of 475.78 g/mol. Its IUPAC name is sodium 3-[di(tridecyl)amino]propanoate.

Molecular Properties

Compound Namesodium 3-[di(tridecyl)amino]propanoate
PubChem CID101313710
Molecular FormulaC29H58NNaO2
Molecular Weight475.78 g/mol
Exact Mass475.44
IUPAC Namesodium 3-[di(tridecyl)amino]propanoate
SMILESCCCCCCCCCCCCCN(CCCCCCCCCCCCC)CCC(=O)[O-].[Na+]
InChIInChI=1S/C29H59NO2.Na/c1-3-5-7-9-11-13-15-17-19-21-23-26-30(28-25-29(31)32)27-24-22-20-18-16-14-12-10-8-6-4-2;/h3-28H2,1-2H3,(H,31,32);/q;+1/p-1
InChIKeyOMADPDHUIBOWOU-UHFFFAOYSA-M
XLogP5.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.78
LogP ≤ 55.05
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

sodium 3-[2-carboxylatoethyl(tetradecyl)amino]propanoate
CID 91864467
lithium 3-[di(tetracosyl)amino]propanoate
CID 101313807
bis(3-(dioctylamino)propanoate);nickel(2+)
CID 88802557
potassium 3-(didecylamino)propanoate
CID 101313684
sodium 4-(dioctylamino)butanoate
CID 101313458
sodium 5-[di(nonyl)amino]pentanoate
CID 101314076
lithium 5-[di(tetradecyl)amino]pentanoate
CID 101314175
potassium 4-(dihexadecylamino)butanoate
CID 101313936
lithium 5-(dioctylamino)pentanoate
CID 101313475
potassium 6-[di(nonadecyl)amino]hexanoate
CID 101314650
calcium bis(6-[di(tricosyl)amino]hexanoate)
CID 101314752
calcium bis(7-(dioctylamino)heptanoate)
CID 101313533

Frequently Asked Questions

What is the IUPAC name of sodium 3-[di(tridecyl)amino]propanoate?
The IUPAC name of sodium 3-[di(tridecyl)amino]propanoate (CID 101313710) is sodium 3-[di(tridecyl)amino]propanoate.
What is the SMILES notation for sodium 3-[di(tridecyl)amino]propanoate?
The canonical SMILES for sodium 3-[di(tridecyl)amino]propanoate is CCCCCCCCCCCCCN(CCCCCCCCCCCCC)CCC(=O)[O-].[Na+].
What is the InChIKey of sodium 3-[di(tridecyl)amino]propanoate?
The InChIKey is OMADPDHUIBOWOU-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H59NO2.Na/c1-3-5-7-9-11-13-15-17-19-21-23-26-30(28-25-29(31)32)27-24-22-20-18-16-14-12-10-8-6-4-2;/h3-28H2,1-2H3,(H,31,32);/q;+1/p-1.
What are the key properties of sodium 3-[di(tridecyl)amino]propanoate?
sodium 3-[di(tridecyl)amino]propanoate has a molecular weight of 475.78 g/mol, XLogP of 5.05, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[di(tridecyl)amino]propanoate is sourced from PubChem (CID 101313710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).