lithium 4-[di(tridecyl)amino]hexanoate

C32H64LiNO2 — CID 101314489

IUPAClithium 4-[di(tridecyl)amino]hexanoate
SMILESCCCCCCCCCCCCCN(CCCCCCCCCCCCC)C(CC)CCC(=O)[O-].[Li+]
InChIInChI=1S/C32H65NO2.Li/c1-4-7-9-11-13-15-17-19-21-23-25-29-33(31(6-3)27-28-32(34)35)30-26-24-22-20-18-16-14-12-10-8-5-2;/h31H,4-30H2,1-3H3,(H,34,35);/q;+1/p-1
InChIKeyNSGPPWVTORPTRW-UHFFFAOYSA-M
MW501.81 g/mol
LogP6.22
Rot. Bonds29

About lithium 4-[di(tridecyl)amino]hexanoate

lithium 4-[di(tridecyl)amino]hexanoate (PubChem CID 101314489) has the molecular formula C32H64LiNO2 and a molecular weight of 501.81 g/mol. Its IUPAC name is lithium 4-[di(tridecyl)amino]hexanoate.

Molecular Properties

Compound Namelithium 4-[di(tridecyl)amino]hexanoate
PubChem CID101314489
Molecular FormulaC32H64LiNO2
Molecular Weight501.81 g/mol
Exact Mass501.51
IUPAC Namelithium 4-[di(tridecyl)amino]hexanoate
SMILESCCCCCCCCCCCCCN(CCCCCCCCCCCCC)C(CC)CCC(=O)[O-].[Li+]
InChIInChI=1S/C32H65NO2.Li/c1-4-7-9-11-13-15-17-19-21-23-25-29-33(31(6-3)27-28-32(34)35)30-26-24-22-20-18-16-14-12-10-8-5-2;/h31H,4-30H2,1-3H3,(H,34,35);/q;+1/p-1
InChIKeyNSGPPWVTORPTRW-UHFFFAOYSA-M
XLogP6.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.81
LogP ≤ 56.22
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

calcium bis(4-[di(tricosyl)amino]hexanoate)
CID 101314742
calcium bis(4-[di(tetradecyl)amino]hexanoate)
CID 101314517
potassium 4-[di(tetracosyl)amino]hexanoate
CID 101314765
sodium 4-(didecylamino)hexanoate
CID 101314417
sodium 4-(dioctylamino)hexanoate
CID 101313492
lithium 4-[di(nonyl)amino]heptanoate
CID 101314789
sodium 4-[di(nonyl)amino]heptanoate
CID 101314791
lithium 4-[di(nonadecyl)amino]pentanoate
CID 101314270
lithium 4-(didodecylamino)pentanoate
CID 101314130
lithium 4-[di(nonyl)amino]pentanoate
CID 101314070
potassium 3-[di(icosyl)amino]pentanoate
CID 101314286
sodium 3-(didecylamino)pentanoate
CID 101314087

Frequently Asked Questions

What is the IUPAC name of lithium 4-[di(tridecyl)amino]hexanoate?
The IUPAC name of lithium 4-[di(tridecyl)amino]hexanoate (CID 101314489) is lithium 4-[di(tridecyl)amino]hexanoate.
What is the SMILES notation for lithium 4-[di(tridecyl)amino]hexanoate?
The canonical SMILES for lithium 4-[di(tridecyl)amino]hexanoate is CCCCCCCCCCCCCN(CCCCCCCCCCCCC)C(CC)CCC(=O)[O-].[Li+].
What is the InChIKey of lithium 4-[di(tridecyl)amino]hexanoate?
The InChIKey is NSGPPWVTORPTRW-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H65NO2.Li/c1-4-7-9-11-13-15-17-19-21-23-25-29-33(31(6-3)27-28-32(34)35)30-26-24-22-20-18-16-14-12-10-8-5-2;/h31H,4-30H2,1-3H3,(H,34,35);/q;+1/p-1.
What are the key properties of lithium 4-[di(tridecyl)amino]hexanoate?
lithium 4-[di(tridecyl)amino]hexanoate has a molecular weight of 501.81 g/mol, XLogP of 6.22, 29 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-[di(tridecyl)amino]hexanoate is sourced from PubChem (CID 101314489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).