lithium 2-(dioctadecylamino)acetate

C38H76LiNO2 — CID 101313636

IUPAClithium 2-(dioctadecylamino)acetate
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CC(=O)[O-].[Li+]
InChIInChI=1S/C38H77NO2.Li/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(37-38(40)41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-37H2,1-2H3,(H,40,41);/q;+1/p-1
InChIKeyZUWQHDDYMOICNJ-UHFFFAOYSA-M
MW585.97 g/mol
LogP8.57
Rot. Bonds36

About lithium 2-(dioctadecylamino)acetate

lithium 2-(dioctadecylamino)acetate (PubChem CID 101313636) has the molecular formula C38H76LiNO2 and a molecular weight of 585.97 g/mol. Its IUPAC name is lithium 2-(dioctadecylamino)acetate.

Molecular Properties

Compound Namelithium 2-(dioctadecylamino)acetate
PubChem CID101313636
Molecular FormulaC38H76LiNO2
Molecular Weight585.97 g/mol
Exact Mass585.60
IUPAC Namelithium 2-(dioctadecylamino)acetate
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CC(=O)[O-].[Li+]
InChIInChI=1S/C38H77NO2.Li/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(37-38(40)41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-37H2,1-2H3,(H,40,41);/q;+1/p-1
InChIKeyZUWQHDDYMOICNJ-UHFFFAOYSA-M
XLogP8.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.97
LogP ≤ 58.57
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 2-[di(tridecyl)amino]acetate
CID 101313614
lithium 2-[di(tetradecyl)amino]acetate
CID 101313618
potassium 2-[di(tridecyl)amino]acetate
CID 101313616
2-[carboxylatomethyl(hexadecyl)amino]acetate
CID 59297428
disodium bis(2-[dodecyl(propyl)amino]acetate)
CID 173116471
disodium;2-[dodecyl(3-sulfonatopropyl)amino]acetate
CID 87220326
lithium 2-[bis[(E)-undec-4-enyl]amino]acetate
CID 101275531
sodium 2-[bis[(E)-undec-5-enyl]amino]acetate
CID 101275676
disodium;2-[carboxylatomethyl(octadec-9-enyl)amino]acetate
CID 71430810
lithium 3-[di(tetracosyl)amino]propanoate
CID 101313807
lithium 5-(dioctylamino)pentanoate
CID 101313475
lithium 6-[di(nonadecyl)amino]hexanoate
CID 101314649

Frequently Asked Questions

What is the IUPAC name of lithium 2-(dioctadecylamino)acetate?
The IUPAC name of lithium 2-(dioctadecylamino)acetate (CID 101313636) is lithium 2-(dioctadecylamino)acetate.
What is the SMILES notation for lithium 2-(dioctadecylamino)acetate?
The canonical SMILES for lithium 2-(dioctadecylamino)acetate is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CC(=O)[O-].[Li+].
What is the InChIKey of lithium 2-(dioctadecylamino)acetate?
The InChIKey is ZUWQHDDYMOICNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H77NO2.Li/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(37-38(40)41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-37H2,1-2H3,(H,40,41);/q;+1/p-1.
What are the key properties of lithium 2-(dioctadecylamino)acetate?
lithium 2-(dioctadecylamino)acetate has a molecular weight of 585.97 g/mol, XLogP of 8.57, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-(dioctadecylamino)acetate is sourced from PubChem (CID 101313636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).