lithium 5-(dioctylamino)pentanoate

C21H42LiNO2 — CID 101313475

IUPAClithium 5-(dioctylamino)pentanoate
SMILESCCCCCCCCN(CCCCCCCC)CCCCC(=O)[O-].[Li+]
InChIInChI=1S/C21H43NO2.Li/c1-3-5-7-9-11-14-18-22(20-16-13-17-21(23)24)19-15-12-10-8-6-4-2;/h3-20H2,1-2H3,(H,23,24);/q;+1/p-1
InChIKeyBDCMCCCZIODMCK-UHFFFAOYSA-M
MW347.51 g/mol
LogP1.93
Rot. Bonds19

About lithium 5-(dioctylamino)pentanoate

lithium 5-(dioctylamino)pentanoate (PubChem CID 101313475) has the molecular formula C21H42LiNO2 and a molecular weight of 347.51 g/mol. Its IUPAC name is lithium 5-(dioctylamino)pentanoate.

Molecular Properties

Compound Namelithium 5-(dioctylamino)pentanoate
PubChem CID101313475
Molecular FormulaC21H42LiNO2
Molecular Weight347.51 g/mol
Exact Mass347.34
IUPAC Namelithium 5-(dioctylamino)pentanoate
SMILESCCCCCCCCN(CCCCCCCC)CCCCC(=O)[O-].[Li+]
InChIInChI=1S/C21H43NO2.Li/c1-3-5-7-9-11-14-18-22(20-16-13-17-21(23)24)19-15-12-10-8-6-4-2;/h3-20H2,1-2H3,(H,23,24);/q;+1/p-1
InChIKeyBDCMCCCZIODMCK-UHFFFAOYSA-M
XLogP1.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 51.93
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

lithium 6-[di(nonadecyl)amino]hexanoate
CID 101314649
lithium 5-[di(tetradecyl)amino]pentanoate
CID 101314175
sodium 5-[di(nonyl)amino]pentanoate
CID 101314076
calcium bis(5-[di(henicosyl)amino]pentanoate)
CID 101314318
calcium bis(7-(dioctylamino)heptanoate)
CID 101313533
calcium bis(5-(dioctadecylamino)pentanoate)
CID 101314258
calcium bis(6-[di(tricosyl)amino]hexanoate)
CID 101314752
potassium 6-[di(nonadecyl)amino]hexanoate
CID 101314650
calcium bis(5-[di(tetradecyl)amino]pentanoate)
CID 101314178
potassium 6-[di(tricosyl)amino]hexanoate
CID 101314750
calcium bis(9-(dioctylamino)nonanoate)
CID 101313608
potassium 4-[di(undecyl)amino]butanoate
CID 101313863

Frequently Asked Questions

What is the IUPAC name of lithium 5-(dioctylamino)pentanoate?
The IUPAC name of lithium 5-(dioctylamino)pentanoate (CID 101313475) is lithium 5-(dioctylamino)pentanoate.
What is the SMILES notation for lithium 5-(dioctylamino)pentanoate?
The canonical SMILES for lithium 5-(dioctylamino)pentanoate is CCCCCCCCN(CCCCCCCC)CCCCC(=O)[O-].[Li+].
What is the InChIKey of lithium 5-(dioctylamino)pentanoate?
The InChIKey is BDCMCCCZIODMCK-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H43NO2.Li/c1-3-5-7-9-11-14-18-22(20-16-13-17-21(23)24)19-15-12-10-8-6-4-2;/h3-20H2,1-2H3,(H,23,24);/q;+1/p-1.
What are the key properties of lithium 5-(dioctylamino)pentanoate?
lithium 5-(dioctylamino)pentanoate has a molecular weight of 347.51 g/mol, XLogP of 1.93, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 5-(dioctylamino)pentanoate is sourced from PubChem (CID 101313475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).