potassium 2-(dioctadecylamino)pentanoate

C41H82KNO2 — CID 101314241

IUPACpotassium 2-(dioctadecylamino)pentanoate
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(CCC)C(=O)[O-].[K+]
InChIInChI=1S/C41H83NO2.K/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(40(37-6-3)41(43)44)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;/h40H,4-39H2,1-3H3,(H,43,44);/q;+1/p-1
InChIKeyHVSSJSDHFSLLJM-UHFFFAOYSA-M
MW660.21 g/mol
LogP9.73
Rot. Bonds38

About potassium 2-(dioctadecylamino)pentanoate

potassium 2-(dioctadecylamino)pentanoate (PubChem CID 101314241) has the molecular formula C41H82KNO2 and a molecular weight of 660.21 g/mol. Its IUPAC name is potassium 2-(dioctadecylamino)pentanoate.

Molecular Properties

Compound Namepotassium 2-(dioctadecylamino)pentanoate
PubChem CID101314241
Molecular FormulaC41H82KNO2
Molecular Weight660.21 g/mol
Exact Mass659.60
IUPAC Namepotassium 2-(dioctadecylamino)pentanoate
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(CCC)C(=O)[O-].[K+]
InChIInChI=1S/C41H83NO2.K/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(40(37-6-3)41(43)44)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;/h40H,4-39H2,1-3H3,(H,43,44);/q;+1/p-1
InChIKeyHVSSJSDHFSLLJM-UHFFFAOYSA-M
XLogP9.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.21
LogP ≤ 59.73
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

calcium bis(2-(dioctadecylamino)pentanoate)
CID 101314243
sodium 2-[di(icosyl)amino]pentanoate
CID 101314282
lithium 2-[di(tricosyl)amino]pentanoate
CID 101314340
potassium 2-[di(undecyl)amino]hexanoate
CID 101314431
potassium 2-(didodecylamino)hexanoate
CID 101314456
potassium 2-[di(docosyl)amino]hexanoate
CID 101314705
sodium 2-(didecylamino)heptanoate
CID 101314811
sodium 2-[di(tetradecyl)amino]hexanoate
CID 101314506
calcium bis(2-[di(pentadecyl)amino]hexanoate)
CID 101314532
calcium bis(2-[di(nonadecyl)amino]hexanoate)
CID 101314632
sodium 2-[di(docosyl)amino]hexanoate
CID 101314706
sodium 2-[di(nonyl)amino]butanoate
CID 101313824

Frequently Asked Questions

What is the IUPAC name of potassium 2-(dioctadecylamino)pentanoate?
The IUPAC name of potassium 2-(dioctadecylamino)pentanoate (CID 101314241) is potassium 2-(dioctadecylamino)pentanoate.
What is the SMILES notation for potassium 2-(dioctadecylamino)pentanoate?
The canonical SMILES for potassium 2-(dioctadecylamino)pentanoate is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(CCC)C(=O)[O-].[K+].
What is the InChIKey of potassium 2-(dioctadecylamino)pentanoate?
The InChIKey is HVSSJSDHFSLLJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H83NO2.K/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(40(37-6-3)41(43)44)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;/h40H,4-39H2,1-3H3,(H,43,44);/q;+1/p-1.
What are the key properties of potassium 2-(dioctadecylamino)pentanoate?
potassium 2-(dioctadecylamino)pentanoate has a molecular weight of 660.21 g/mol, XLogP of 9.73, 38 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-(dioctadecylamino)pentanoate is sourced from PubChem (CID 101314241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).