lithium 2-(dihexadecylamino)butanoate

C36H72LiNO2 — CID 101313925

IUPAClithium 2-(dihexadecylamino)butanoate
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(CC)C(=O)[O-].[Li+]
InChIInChI=1S/C36H73NO2.Li/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(35(6-3)36(38)39)34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;/h35H,4-34H2,1-3H3,(H,38,39);/q;+1/p-1
InChIKeyKNLFCXVSDKVREJ-UHFFFAOYSA-M
MW557.92 g/mol
LogP7.78
Rot. Bonds33

About lithium 2-(dihexadecylamino)butanoate

lithium 2-(dihexadecylamino)butanoate (PubChem CID 101313925) has the molecular formula C36H72LiNO2 and a molecular weight of 557.92 g/mol. Its IUPAC name is lithium 2-(dihexadecylamino)butanoate.

Molecular Properties

Compound Namelithium 2-(dihexadecylamino)butanoate
PubChem CID101313925
Molecular FormulaC36H72LiNO2
Molecular Weight557.92 g/mol
Exact Mass557.57
IUPAC Namelithium 2-(dihexadecylamino)butanoate
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(CC)C(=O)[O-].[Li+]
InChIInChI=1S/C36H73NO2.Li/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(35(6-3)36(38)39)34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;/h35H,4-34H2,1-3H3,(H,38,39);/q;+1/p-1
InChIKeyKNLFCXVSDKVREJ-UHFFFAOYSA-M
XLogP7.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.92
LogP ≤ 57.78
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

sodium 2-[di(nonyl)amino]butanoate
CID 101313824
lithium 2-[di(tricosyl)amino]pentanoate
CID 101314340
sodium 2-(didecylamino)heptanoate
CID 101314811
sodium 2-[di(tetradecyl)amino]hexanoate
CID 101314506
calcium bis(2-[di(pentadecyl)amino]hexanoate)
CID 101314532
potassium 2-(dioctadecylamino)pentanoate
CID 101314241
calcium bis(2-(dioctadecylamino)pentanoate)
CID 101314243
potassium 2-(didodecylamino)hexanoate
CID 101314456
sodium 2-[di(icosyl)amino]pentanoate
CID 101314282
potassium 2-[di(docosyl)amino]hexanoate
CID 101314705
potassium 2-[di(undecyl)amino]hexanoate
CID 101314431
calcium bis(2-[di(nonadecyl)amino]hexanoate)
CID 101314632

Frequently Asked Questions

What is the IUPAC name of lithium 2-(dihexadecylamino)butanoate?
The IUPAC name of lithium 2-(dihexadecylamino)butanoate (CID 101313925) is lithium 2-(dihexadecylamino)butanoate.
What is the SMILES notation for lithium 2-(dihexadecylamino)butanoate?
The canonical SMILES for lithium 2-(dihexadecylamino)butanoate is CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(CC)C(=O)[O-].[Li+].
What is the InChIKey of lithium 2-(dihexadecylamino)butanoate?
The InChIKey is KNLFCXVSDKVREJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H73NO2.Li/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(35(6-3)36(38)39)34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;/h35H,4-34H2,1-3H3,(H,38,39);/q;+1/p-1.
What are the key properties of lithium 2-(dihexadecylamino)butanoate?
lithium 2-(dihexadecylamino)butanoate has a molecular weight of 557.92 g/mol, XLogP of 7.78, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-(dihexadecylamino)butanoate is sourced from PubChem (CID 101313925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).