sodium 3-[2-carboxylatoethyl(tetradecyl)amino]propanoate

C20H37NNaO4- — CID 91864467

IUPACsodium 3-[2-carboxylatoethyl(tetradecyl)amino]propanoate
SMILESCCCCCCCCCCCCCCN(CCC(=O)[O-])CCC(=O)[O-].[Na+]
InChIInChI=1S/C20H39NO4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(17-14-19(22)23)18-15-20(24)25;/h2-18H2,1H3,(H,22,23)(H,24,25);/q;+1/p-2
InChIKeyJFEFCEWYIVAWRQ-UHFFFAOYSA-L
MW378.51 g/mol
LogP-0.73
Rot. Bonds19

About sodium 3-[2-carboxylatoethyl(tetradecyl)amino]propanoate

sodium 3-[2-carboxylatoethyl(tetradecyl)amino]propanoate (PubChem CID 91864467) has the molecular formula C20H37NNaO4- and a molecular weight of 378.51 g/mol. Its IUPAC name is sodium 3-[2-carboxylatoethyl(tetradecyl)amino]propanoate.

Molecular Properties

Compound Namesodium 3-[2-carboxylatoethyl(tetradecyl)amino]propanoate
PubChem CID91864467
Molecular FormulaC20H37NNaO4-
Molecular Weight378.51 g/mol
Exact Mass378.26
IUPAC Namesodium 3-[2-carboxylatoethyl(tetradecyl)amino]propanoate
SMILESCCCCCCCCCCCCCCN(CCC(=O)[O-])CCC(=O)[O-].[Na+]
InChIInChI=1S/C20H39NO4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(17-14-19(22)23)18-15-20(24)25;/h2-18H2,1H3,(H,22,23)(H,24,25);/q;+1/p-2
InChIKeyJFEFCEWYIVAWRQ-UHFFFAOYSA-L
XLogP-0.73
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 5-0.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-[di(tridecyl)amino]propanoate
CID 101313710
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 6-[di(nonadecyl)amino]hexanoate
CID 101314650
calcium bis(6-[di(tricosyl)amino]hexanoate)
CID 101314752
potassium 4-(dihexadecylamino)butanoate
CID 101313936
lithium 5-(dioctylamino)pentanoate
CID 101313475
calcium bis(7-(dioctylamino)heptanoate)
CID 101313533

Frequently Asked Questions

What is the IUPAC name of sodium 3-[2-carboxylatoethyl(tetradecyl)amino]propanoate?
The IUPAC name of sodium 3-[2-carboxylatoethyl(tetradecyl)amino]propanoate (CID 91864467) is sodium 3-[2-carboxylatoethyl(tetradecyl)amino]propanoate.
What is the SMILES notation for sodium 3-[2-carboxylatoethyl(tetradecyl)amino]propanoate?
The canonical SMILES for sodium 3-[2-carboxylatoethyl(tetradecyl)amino]propanoate is CCCCCCCCCCCCCCN(CCC(=O)[O-])CCC(=O)[O-].[Na+].
What is the InChIKey of sodium 3-[2-carboxylatoethyl(tetradecyl)amino]propanoate?
The InChIKey is JFEFCEWYIVAWRQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H39NO4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(17-14-19(22)23)18-15-20(24)25;/h2-18H2,1H3,(H,22,23)(H,24,25);/q;+1/p-2.
What are the key properties of sodium 3-[2-carboxylatoethyl(tetradecyl)amino]propanoate?
sodium 3-[2-carboxylatoethyl(tetradecyl)amino]propanoate has a molecular weight of 378.51 g/mol, XLogP of -0.73, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[2-carboxylatoethyl(tetradecyl)amino]propanoate is sourced from PubChem (CID 91864467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).