potassium 3-(dioctadecylamino)butanoate

C40H80KNO2 — CID 101313961

IUPACpotassium 3-(dioctadecylamino)butanoate
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(C)CC(=O)[O-].[K+]
InChIInChI=1S/C40H81NO2.K/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(39(3)38-40(42)43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h39H,4-38H2,1-3H3,(H,42,43);/q;+1/p-1
InChIKeyZLHLKFVSSVVZJI-UHFFFAOYSA-M
MW646.18 g/mol
LogP9.34
Rot. Bonds37

About potassium 3-(dioctadecylamino)butanoate

potassium 3-(dioctadecylamino)butanoate (PubChem CID 101313961) has the molecular formula C40H80KNO2 and a molecular weight of 646.18 g/mol. Its IUPAC name is potassium 3-(dioctadecylamino)butanoate.

Molecular Properties

Compound Namepotassium 3-(dioctadecylamino)butanoate
PubChem CID101313961
Molecular FormulaC40H80KNO2
Molecular Weight646.18 g/mol
Exact Mass645.58
IUPAC Namepotassium 3-(dioctadecylamino)butanoate
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(C)CC(=O)[O-].[K+]
InChIInChI=1S/C40H81NO2.K/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(39(3)38-40(42)43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h39H,4-38H2,1-3H3,(H,42,43);/q;+1/p-1
InChIKeyZLHLKFVSSVVZJI-UHFFFAOYSA-M
XLogP9.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.18
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze potassium 3-(dioctadecylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

potassium 3-[di(tetradecyl)amino]butanoate
CID 101313901
potassium 3-[di(pentadecyl)amino]butanoate
CID 101313916
sodium 3-(dioctylamino)butanoate
CID 101313453
sodium 3-[di(pentadecyl)amino]butanoate
CID 101313917
calcium bis(3-[di(tricosyl)amino]butanoate)
CID 101314038
potassium 3-[di(icosyl)amino]pentanoate
CID 101314286
3-[di(icosyl)amino]butanoic acid
CID 101313989
3-(dioctylamino)butanoic acid
CID 101313450
sodium 3-(didecylamino)pentanoate
CID 101314087
sodium 3-[di(heptadecyl)amino]pentanoate
CID 101314227
lithium 4-[di(nonadecyl)amino]pentanoate
CID 101314270
lithium 4-(didodecylamino)pentanoate
CID 101314130

Frequently Asked Questions

What is the IUPAC name of potassium 3-(dioctadecylamino)butanoate?
The IUPAC name of potassium 3-(dioctadecylamino)butanoate (CID 101313961) is potassium 3-(dioctadecylamino)butanoate.
What is the SMILES notation for potassium 3-(dioctadecylamino)butanoate?
The canonical SMILES for potassium 3-(dioctadecylamino)butanoate is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(C)CC(=O)[O-].[K+].
What is the InChIKey of potassium 3-(dioctadecylamino)butanoate?
The InChIKey is ZLHLKFVSSVVZJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H81NO2.K/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(39(3)38-40(42)43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h39H,4-38H2,1-3H3,(H,42,43);/q;+1/p-1.
What are the key properties of potassium 3-(dioctadecylamino)butanoate?
potassium 3-(dioctadecylamino)butanoate has a molecular weight of 646.18 g/mol, XLogP of 9.34, 37 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-(dioctadecylamino)butanoate is sourced from PubChem (CID 101313961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).