sodium 2-[di(tetradecyl)amino]hexanoate

C34H68NNaO2 — CID 101314506

IUPACsodium 2-[di(tetradecyl)amino]hexanoate
SMILESCCCCCCCCCCCCCCN(CCCCCCCCCCCCCC)C(CCCC)C(=O)[O-].[Na+]
InChIInChI=1S/C34H69NO2.Na/c1-4-7-10-12-14-16-18-20-22-24-26-28-31-35(33(34(36)37)30-9-6-3)32-29-27-25-23-21-19-17-15-13-11-8-5-2;/h33H,4-32H2,1-3H3,(H,36,37);/q;+1/p-1
InChIKeyOLRSINUSCDATKJ-UHFFFAOYSA-M
MW545.91 g/mol
LogP7.00
Rot. Bonds31

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

sodium 2-[di(tetradecyl)amino]hexanoate (PubChem CID 101314506) has the molecular formula C34H68NNaO2 and a molecular weight of 545.91 g/mol. Its IUPAC name is sodium 2-[di(tetradecyl)amino]hexanoate.

Molecular Properties

Compound Namesodium 2-[di(tetradecyl)amino]hexanoate
PubChem CID101314506
Molecular FormulaC34H68NNaO2
Molecular Weight545.91 g/mol
Exact Mass545.51
IUPAC Namesodium 2-[di(tetradecyl)amino]hexanoate
SMILESCCCCCCCCCCCCCCN(CCCCCCCCCCCCCC)C(CCCC)C(=O)[O-].[Na+]
InChIInChI=1S/C34H69NO2.Na/c1-4-7-10-12-14-16-18-20-22-24-26-28-31-35(33(34(36)37)30-9-6-3)32-29-27-25-23-21-19-17-15-13-11-8-5-2;/h33H,4-32H2,1-3H3,(H,36,37);/q;+1/p-1
InChIKeyOLRSINUSCDATKJ-UHFFFAOYSA-M
XLogP7.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.91
LogP ≤ 57.00
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(docosyl)amino]hexanoate
CID 101314706
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-(didecylamino)heptanoate
CID 101314811
sodium 2-[di(icosyl)amino]pentanoate
CID 101314282
calcium bis(2-(dioctadecylamino)pentanoate)
CID 101314243
lithium 2-[di(tricosyl)amino]pentanoate
CID 101314340
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(tetradecyl)amino]hexanoate?
The IUPAC name of sodium 2-[di(tetradecyl)amino]hexanoate (CID 101314506) is sodium 2-[di(tetradecyl)amino]hexanoate.
What is the SMILES notation for sodium 2-[di(tetradecyl)amino]hexanoate?
The canonical SMILES for sodium 2-[di(tetradecyl)amino]hexanoate is CCCCCCCCCCCCCCN(CCCCCCCCCCCCCC)C(CCCC)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[di(tetradecyl)amino]hexanoate?
The InChIKey is OLRSINUSCDATKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H69NO2.Na/c1-4-7-10-12-14-16-18-20-22-24-26-28-31-35(33(34(36)37)30-9-6-3)32-29-27-25-23-21-19-17-15-13-11-8-5-2;/h33H,4-32H2,1-3H3,(H,36,37);/q;+1/p-1.
What are the key properties of sodium 2-[di(tetradecyl)amino]hexanoate?
sodium 2-[di(tetradecyl)amino]hexanoate has a molecular weight of 545.91 g/mol, XLogP of 7.00, 31 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[di(tetradecyl)amino]hexanoate is sourced from PubChem (CID 101314506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).