sodium 2-[di(icosyl)amino]pentanoate

C45H90NNaO2 — CID 101314282

IUPACsodium 2-[di(icosyl)amino]pentanoate
SMILESCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCC)C(CCC)C(=O)[O-].[Na+]
InChIInChI=1S/C45H91NO2.Na/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42-46(44(41-6-3)45(47)48)43-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;/h44H,4-43H2,1-3H3,(H,47,48);/q;+1/p-1
InChIKeyUGIFRFBTCUFBSV-UHFFFAOYSA-M
MW700.21 g/mol
LogP11.29
Rot. Bonds42

About sodium 2-[di(icosyl)amino]pentanoate

sodium 2-[di(icosyl)amino]pentanoate (PubChem CID 101314282) has the molecular formula C45H90NNaO2 and a molecular weight of 700.21 g/mol. Its IUPAC name is sodium 2-[di(icosyl)amino]pentanoate.

Molecular Properties

Compound Namesodium 2-[di(icosyl)amino]pentanoate
PubChem CID101314282
Molecular FormulaC45H90NNaO2
Molecular Weight700.21 g/mol
Exact Mass699.69
IUPAC Namesodium 2-[di(icosyl)amino]pentanoate
SMILESCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCC)C(CCC)C(=O)[O-].[Na+]
InChIInChI=1S/C45H91NO2.Na/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42-46(44(41-6-3)45(47)48)43-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;/h44H,4-43H2,1-3H3,(H,47,48);/q;+1/p-1
InChIKeyUGIFRFBTCUFBSV-UHFFFAOYSA-M
XLogP11.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds42
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.21
LogP ≤ 511.29
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 2-(dioctadecylamino)pentanoate
CID 101314241
calcium bis(2-(dioctadecylamino)pentanoate)
CID 101314243
lithium 2-[di(tricosyl)amino]pentanoate
CID 101314340
sodium 2-[di(tetradecyl)amino]hexanoate
CID 101314506
sodium 2-(didecylamino)heptanoate
CID 101314811
sodium 2-[di(docosyl)amino]hexanoate
CID 101314706
calcium bis(2-[di(pentadecyl)amino]hexanoate)
CID 101314532
calcium bis(2-[di(nonadecyl)amino]hexanoate)
CID 101314632
potassium 2-[di(undecyl)amino]hexanoate
CID 101314431
potassium 2-[di(docosyl)amino]hexanoate
CID 101314705
potassium 2-(didodecylamino)hexanoate
CID 101314456
sodium 2-[di(nonyl)amino]butanoate
CID 101313824

Frequently Asked Questions

What is the IUPAC name of sodium 2-[di(icosyl)amino]pentanoate?
The IUPAC name of sodium 2-[di(icosyl)amino]pentanoate (CID 101314282) is sodium 2-[di(icosyl)amino]pentanoate.
What is the SMILES notation for sodium 2-[di(icosyl)amino]pentanoate?
The canonical SMILES for sodium 2-[di(icosyl)amino]pentanoate is CCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCC)C(CCC)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[di(icosyl)amino]pentanoate?
The InChIKey is UGIFRFBTCUFBSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H91NO2.Na/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42-46(44(41-6-3)45(47)48)43-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;/h44H,4-43H2,1-3H3,(H,47,48);/q;+1/p-1.
What are the key properties of sodium 2-[di(icosyl)amino]pentanoate?
sodium 2-[di(icosyl)amino]pentanoate has a molecular weight of 700.21 g/mol, XLogP of 11.29, 42 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[di(icosyl)amino]pentanoate is sourced from PubChem (CID 101314282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).