2-(dimethylamino)ethyl octadecanoate

C22H45NO2 — CID 3016118

IUPAC2-(dimethylamino)ethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCN(C)C
InChIInChI=1S/C22H45NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)25-21-20-23(2)3/h4-21H2,1-3H3
InChIKeySXIOLYXSOHUULZ-UHFFFAOYSA-N
MW355.61 g/mol
LogP6.35
Rot. Bonds19

About 2-(dimethylamino)ethyl octadecanoate

2-(dimethylamino)ethyl octadecanoate (PubChem CID 3016118) has the molecular formula C22H45NO2 and a molecular weight of 355.61 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl octadecanoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl octadecanoate
PubChem CID3016118
Molecular FormulaC22H45NO2
Molecular Weight355.61 g/mol
Exact Mass355.35
IUPAC Name2-(dimethylamino)ethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCN(C)C
InChIInChI=1S/C22H45NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)25-21-20-23(2)3/h4-21H2,1-3H3
InChIKeySXIOLYXSOHUULZ-UHFFFAOYSA-N
XLogP6.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.61
LogP ≤ 56.35
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

Distearoylethyl dimonium chloride
CID 105818
Dipalmitoylethyl dimonium chloride
CID 3024757
Diethylaminoethyl stearate
CID 18512
2-Lauroyloxyethyltrimethylammonium chloride
CID 91343
Myristoyl Ethyltrimonium Methosulfate
CID 11224050
Palmitoyl Ethyltrimonium Methosulfate
CID 11270956
Stearoyl Ethyltrimonium Methosulfate
CID 11329142
Lauroyl Ethyltrimonium Methosulfate
CID 91936845
2-((2-Hydroxyethyl)octadecylamino)ethyl stearate
CID 104214
Octadecanoic acid, compd. with 2-(diethylamino)ethanol (1:1)
CID 44149450
Octadecanoic acid, 2-(bis(2-hydroxyethyl)amino)ethyl ester
CID 87054
Decanedioic acid bis-(2-dimethylamino-ethyl) ester
CID 16682345

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl octadecanoate?
The IUPAC name of 2-(dimethylamino)ethyl octadecanoate (CID 3016118) is 2-(dimethylamino)ethyl octadecanoate.
What is the SMILES notation for 2-(dimethylamino)ethyl octadecanoate?
The canonical SMILES for 2-(dimethylamino)ethyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCN(C)C.
What is the InChIKey of 2-(dimethylamino)ethyl octadecanoate?
The InChIKey is SXIOLYXSOHUULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)25-21-20-23(2)3/h4-21H2,1-3H3.
What are the key properties of 2-(dimethylamino)ethyl octadecanoate?
2-(dimethylamino)ethyl octadecanoate has a molecular weight of 355.61 g/mol, XLogP of 6.35, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl octadecanoate is sourced from PubChem (CID 3016118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).