sodium 2-[di(docosyl)amino]hexanoate

C50H100NNaO2 — CID 101314706

IUPACsodium 2-[di(docosyl)amino]hexanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCCCC)C(CCCC)C(=O)[O-].[Na+]
InChIInChI=1S/C50H101NO2.Na/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-47-51(49(50(52)53)46-9-6-3)48-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2;/h49H,4-48H2,1-3H3,(H,52,53);/q;+1/p-1
InChIKeyWQOLDFXSQMHOSB-UHFFFAOYSA-M
MW770.34 g/mol
LogP13.24
Rot. Bonds47

About sodium 2-[di(docosyl)amino]hexanoate

sodium 2-[di(docosyl)amino]hexanoate (PubChem CID 101314706) has the molecular formula C50H100NNaO2 and a molecular weight of 770.34 g/mol. Its IUPAC name is sodium 2-[di(docosyl)amino]hexanoate.

Molecular Properties

Compound Namesodium 2-[di(docosyl)amino]hexanoate
PubChem CID101314706
Molecular FormulaC50H100NNaO2
Molecular Weight770.34 g/mol
Exact Mass769.77
IUPAC Namesodium 2-[di(docosyl)amino]hexanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCCCC)C(CCCC)C(=O)[O-].[Na+]
InChIInChI=1S/C50H101NO2.Na/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-47-51(49(50(52)53)46-9-6-3)48-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2;/h49H,4-48H2,1-3H3,(H,52,53);/q;+1/p-1
InChIKeyWQOLDFXSQMHOSB-UHFFFAOYSA-M
XLogP13.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds47
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.34
LogP ≤ 513.24
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 2-[di(tetradecyl)amino]hexanoate
CID 101314506
sodium 2-(didecylamino)heptanoate
CID 101314811
calcium bis(2-[di(pentadecyl)amino]hexanoate)
CID 101314532
potassium 2-[di(undecyl)amino]hexanoate
CID 101314431
calcium bis(2-[di(nonadecyl)amino]hexanoate)
CID 101314632
potassium 2-[di(docosyl)amino]hexanoate
CID 101314705
potassium 2-(didodecylamino)hexanoate
CID 101314456
sodium 2-[di(icosyl)amino]pentanoate
CID 101314282
lithium 2-[di(tricosyl)amino]pentanoate
CID 101314340
calcium bis(2-(dioctadecylamino)pentanoate)
CID 101314243
potassium 2-(dioctadecylamino)pentanoate
CID 101314241
sodium 2-[di(nonyl)amino]butanoate
CID 101313824

Frequently Asked Questions

What is the IUPAC name of sodium 2-[di(docosyl)amino]hexanoate?
The IUPAC name of sodium 2-[di(docosyl)amino]hexanoate (CID 101314706) is sodium 2-[di(docosyl)amino]hexanoate.
What is the SMILES notation for sodium 2-[di(docosyl)amino]hexanoate?
The canonical SMILES for sodium 2-[di(docosyl)amino]hexanoate is CCCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCCCC)C(CCCC)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[di(docosyl)amino]hexanoate?
The InChIKey is WQOLDFXSQMHOSB-UHFFFAOYSA-M. The full InChI is InChI=1S/C50H101NO2.Na/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-47-51(49(50(52)53)46-9-6-3)48-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2;/h49H,4-48H2,1-3H3,(H,52,53);/q;+1/p-1.
What are the key properties of sodium 2-[di(docosyl)amino]hexanoate?
sodium 2-[di(docosyl)amino]hexanoate has a molecular weight of 770.34 g/mol, XLogP of 13.24, 47 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[di(docosyl)amino]hexanoate is sourced from PubChem (CID 101314706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).