lithium 6-[di(nonadecyl)amino]hexanoate

C44H88LiNO2 — CID 101314649

IUPAClithium 6-[di(nonadecyl)amino]hexanoate
SMILESCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCC)CCCCCC(=O)[O-].[Li+]
InChIInChI=1S/C44H89NO2.Li/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-41-45(43-39-35-36-40-44(46)47)42-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-43H2,1-2H3,(H,46,47);/q;+1/p-1
InChIKeyWOIXSTXXBZYWTK-UHFFFAOYSA-M
MW670.13 g/mol
LogP10.91
Rot. Bonds42

About lithium 6-[di(nonadecyl)amino]hexanoate

lithium 6-[di(nonadecyl)amino]hexanoate (PubChem CID 101314649) has the molecular formula C44H88LiNO2 and a molecular weight of 670.13 g/mol. Its IUPAC name is lithium 6-[di(nonadecyl)amino]hexanoate.

Molecular Properties

Compound Namelithium 6-[di(nonadecyl)amino]hexanoate
PubChem CID101314649
Molecular FormulaC44H88LiNO2
Molecular Weight670.13 g/mol
Exact Mass669.70
IUPAC Namelithium 6-[di(nonadecyl)amino]hexanoate
SMILESCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCC)CCCCCC(=O)[O-].[Li+]
InChIInChI=1S/C44H89NO2.Li/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-41-45(43-39-35-36-40-44(46)47)42-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-43H2,1-2H3,(H,46,47);/q;+1/p-1
InChIKeyWOIXSTXXBZYWTK-UHFFFAOYSA-M
XLogP10.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds42
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.13
LogP ≤ 510.91
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 5-(dioctylamino)pentanoate
CID 101313475
lithium 5-[di(tetradecyl)amino]pentanoate
CID 101314175
sodium 5-[di(nonyl)amino]pentanoate
CID 101314076
calcium bis(6-[di(tricosyl)amino]hexanoate)
CID 101314752
potassium 6-[di(nonadecyl)amino]hexanoate
CID 101314650
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(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 6-[di(nonadecyl)amino]hexanoate?
The IUPAC name of lithium 6-[di(nonadecyl)amino]hexanoate (CID 101314649) is lithium 6-[di(nonadecyl)amino]hexanoate.
What is the SMILES notation for lithium 6-[di(nonadecyl)amino]hexanoate?
The canonical SMILES for lithium 6-[di(nonadecyl)amino]hexanoate is CCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCC)CCCCCC(=O)[O-].[Li+].
What is the InChIKey of lithium 6-[di(nonadecyl)amino]hexanoate?
The InChIKey is WOIXSTXXBZYWTK-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H89NO2.Li/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-41-45(43-39-35-36-40-44(46)47)42-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-43H2,1-2H3,(H,46,47);/q;+1/p-1.
What are the key properties of lithium 6-[di(nonadecyl)amino]hexanoate?
lithium 6-[di(nonadecyl)amino]hexanoate has a molecular weight of 670.13 g/mol, XLogP of 10.91, 42 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 6-[di(nonadecyl)amino]hexanoate is sourced from PubChem (CID 101314649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).