lithium 3-[di(tetracosyl)amino]propanoate

C51H102LiNO2 — CID 101313807

IUPAClithium 3-[di(tetracosyl)amino]propanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCCCCCC)CCC(=O)[O-].[Li+]
InChIInChI=1S/C51H103NO2.Li/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-48-52(50-47-51(53)54)49-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-50H2,1-2H3,(H,53,54);/q;+1/p-1
InChIKeyQPMAERVCANTCSZ-UHFFFAOYSA-M
MW768.32 g/mol
LogP13.64
Rot. Bonds49

About lithium 3-[di(tetracosyl)amino]propanoate

lithium 3-[di(tetracosyl)amino]propanoate (PubChem CID 101313807) has the molecular formula C51H102LiNO2 and a molecular weight of 768.32 g/mol. Its IUPAC name is lithium 3-[di(tetracosyl)amino]propanoate.

Molecular Properties

Compound Namelithium 3-[di(tetracosyl)amino]propanoate
PubChem CID101313807
Molecular FormulaC51H102LiNO2
Molecular Weight768.32 g/mol
Exact Mass767.81
IUPAC Namelithium 3-[di(tetracosyl)amino]propanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCCCCCC)CCC(=O)[O-].[Li+]
InChIInChI=1S/C51H103NO2.Li/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-48-52(50-47-51(53)54)49-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-50H2,1-2H3,(H,53,54);/q;+1/p-1
InChIKeyQPMAERVCANTCSZ-UHFFFAOYSA-M
XLogP13.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds49
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.32
LogP ≤ 513.64
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 3-[di(tridecyl)amino]propanoate
CID 101313710
sodium 3-[2-carboxylatoethyl(tetradecyl)amino]propanoate
CID 91864467
bis(3-(dioctylamino)propanoate);nickel(2+)
CID 88802557
potassium 3-(didecylamino)propanoate
CID 101313684
lithium 6-[di(nonadecyl)amino]hexanoate
CID 101314649
lithium 5-[di(tetradecyl)amino]pentanoate
CID 101314175
lithium 5-(dioctylamino)pentanoate
CID 101313475
potassium 4-(dihexadecylamino)butanoate
CID 101313936
calcium bis(5-[di(henicosyl)amino]pentanoate)
CID 101314318
potassium 6-[di(nonadecyl)amino]hexanoate
CID 101314650
calcium bis(6-[di(tricosyl)amino]hexanoate)
CID 101314752
sodium 4-(dioctylamino)butanoate
CID 101313458

Frequently Asked Questions

What is the IUPAC name of lithium 3-[di(tetracosyl)amino]propanoate?
The IUPAC name of lithium 3-[di(tetracosyl)amino]propanoate (CID 101313807) is lithium 3-[di(tetracosyl)amino]propanoate.
What is the SMILES notation for lithium 3-[di(tetracosyl)amino]propanoate?
The canonical SMILES for lithium 3-[di(tetracosyl)amino]propanoate is CCCCCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCCCCCC)CCC(=O)[O-].[Li+].
What is the InChIKey of lithium 3-[di(tetracosyl)amino]propanoate?
The InChIKey is QPMAERVCANTCSZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C51H103NO2.Li/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-48-52(50-47-51(53)54)49-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-50H2,1-2H3,(H,53,54);/q;+1/p-1.
What are the key properties of lithium 3-[di(tetracosyl)amino]propanoate?
lithium 3-[di(tetracosyl)amino]propanoate has a molecular weight of 768.32 g/mol, XLogP of 13.64, 49 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-[di(tetracosyl)amino]propanoate is sourced from PubChem (CID 101313807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).