2-[docosyl(ethyl)amino]ethane-1,1-diol

C26H55NO2 — CID 175231954

IUPAC2-[docosyl(ethyl)amino]ethane-1,1-diol
SMILESCCCCCCCCCCCCCCCCCCCCCCN(CC)CC(O)O
InChIInChI=1S/C26H55NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(4-2)25-26(28)29/h26,28-29H,3-25H2,1-2H3
InChIKeyJNYVUSFKCNEIQX-UHFFFAOYSA-N
MW413.73 g/mol
LogP7.44
Rot. Bonds24

About 2-[docosyl(ethyl)amino]ethane-1,1-diol

2-[docosyl(ethyl)amino]ethane-1,1-diol (PubChem CID 175231954) has the molecular formula C26H55NO2 and a molecular weight of 413.73 g/mol. Its IUPAC name is 2-[docosyl(ethyl)amino]ethane-1,1-diol.

Molecular Properties

Compound Name2-[docosyl(ethyl)amino]ethane-1,1-diol
PubChem CID175231954
Molecular FormulaC26H55NO2
Molecular Weight413.73 g/mol
Exact Mass413.42
IUPAC Name2-[docosyl(ethyl)amino]ethane-1,1-diol
SMILESCCCCCCCCCCCCCCCCCCCCCCN(CC)CC(O)O
InChIInChI=1S/C26H55NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(4-2)25-26(28)29/h26,28-29H,3-25H2,1-2H3
InChIKeyJNYVUSFKCNEIQX-UHFFFAOYSA-N
XLogP7.44
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.73
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[ethyl(octadecyl)amino]ethane-1,1-diol;hydrochloride
CID 173150184
2-(dioctylamino)ethane-1,1-diol
CID 87744502
2-[chloromethyl(octadecyl)amino]ethane-1,1-diol
CID 174867707
1-N,2-N,2-N-triethyl-1-N-octadecylpropane-1,2-diamine
CID 158757801
N-ethyl-N,2-dihexyldecan-1-amine
CID 139891233
1-[5-[2-hydroxypropyl(nonyl)amino]pentyl-nonylamino]propan-2-ol
CID 175685143
2-[icosyl(methyl)amino]ethane-1,1-diol
CID 141462336
1-[butyl(ethyl)amino]butan-2-ol
CID 60885925
1-[2-hydroxypropyl(octadecyl)amino]propan-2-ol;hydrochloride
CID 175112776
2-[hexyl(oxido)amino]ethane-1,1-diol
CID 139707310
N-ethyl-N-propyldecan-1-amine
CID 56933807
N,N,N'-triethyl-N'-tetradecylpropane-1,3-diamine
CID 19837420

Frequently Asked Questions

What is the IUPAC name of 2-[docosyl(ethyl)amino]ethane-1,1-diol?
The IUPAC name of 2-[docosyl(ethyl)amino]ethane-1,1-diol (CID 175231954) is 2-[docosyl(ethyl)amino]ethane-1,1-diol.
What is the SMILES notation for 2-[docosyl(ethyl)amino]ethane-1,1-diol?
The canonical SMILES for 2-[docosyl(ethyl)amino]ethane-1,1-diol is CCCCCCCCCCCCCCCCCCCCCCN(CC)CC(O)O.
What is the InChIKey of 2-[docosyl(ethyl)amino]ethane-1,1-diol?
The InChIKey is JNYVUSFKCNEIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H55NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(4-2)25-26(28)29/h26,28-29H,3-25H2,1-2H3.
What are the key properties of 2-[docosyl(ethyl)amino]ethane-1,1-diol?
2-[docosyl(ethyl)amino]ethane-1,1-diol has a molecular weight of 413.73 g/mol, XLogP of 7.44, 24 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[docosyl(ethyl)amino]ethane-1,1-diol is sourced from PubChem (CID 175231954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).