2-[ethyl(octadecyl)amino]ethane-1,1-diol;hydrochloride

C22H48ClNO2 — CID 173150184

IUPAC2-[ethyl(octadecyl)amino]ethane-1,1-diol;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCN(CC)CC(O)O.Cl
InChIInChI=1S/C22H47NO2.ClH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(4-2)21-22(24)25;/h22,24-25H,3-21H2,1-2H3;1H
InChIKeyXNMNGRGBAQBVTD-UHFFFAOYSA-N
MW394.08 g/mol
LogP6.30
Rot. Bonds20

About 2-[ethyl(octadecyl)amino]ethane-1,1-diol;hydrochloride

2-[ethyl(octadecyl)amino]ethane-1,1-diol;hydrochloride (PubChem CID 173150184) has the molecular formula C22H48ClNO2 and a molecular weight of 394.08 g/mol. Its IUPAC name is 2-[ethyl(octadecyl)amino]ethane-1,1-diol;hydrochloride.

Molecular Properties

Compound Name2-[ethyl(octadecyl)amino]ethane-1,1-diol;hydrochloride
PubChem CID173150184
Molecular FormulaC22H48ClNO2
Molecular Weight394.08 g/mol
Exact Mass393.34
IUPAC Name2-[ethyl(octadecyl)amino]ethane-1,1-diol;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCN(CC)CC(O)O.Cl
InChIInChI=1S/C22H47NO2.ClH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(4-2)21-22(24)25;/h22,24-25H,3-21H2,1-2H3;1H
InChIKeyXNMNGRGBAQBVTD-UHFFFAOYSA-N
XLogP6.30
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.08
LogP ≤ 56.30
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-[docosyl(ethyl)amino]ethane-1,1-diol
CID 175231954
2-(dioctylamino)ethane-1,1-diol
CID 87744502
2-[chloromethyl(octadecyl)amino]ethane-1,1-diol
CID 174867707
1-[2-hydroxypropyl(octadecyl)amino]propan-2-ol;hydrochloride
CID 175112776
N-ethyl-N,2-dihexyldecan-1-amine
CID 139891233
1-N,2-N,2-N-triethyl-1-N-octadecylpropane-1,2-diamine
CID 158757801
1-[5-[2-hydroxypropyl(nonyl)amino]pentyl-nonylamino]propan-2-ol
CID 175685143
2-[icosyl(methyl)amino]ethane-1,1-diol
CID 141462336
N,N-dioctadecyloctadecan-1-amine;hydrochloride
CID 45050162
1-[butyl(ethyl)amino]butan-2-ol
CID 60885925
2-[hexyl(oxido)amino]ethane-1,1-diol
CID 139707310
N-ethyl-N-propyldecan-1-amine
CID 56933807

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(octadecyl)amino]ethane-1,1-diol;hydrochloride?
The IUPAC name of 2-[ethyl(octadecyl)amino]ethane-1,1-diol;hydrochloride (CID 173150184) is 2-[ethyl(octadecyl)amino]ethane-1,1-diol;hydrochloride.
What is the SMILES notation for 2-[ethyl(octadecyl)amino]ethane-1,1-diol;hydrochloride?
The canonical SMILES for 2-[ethyl(octadecyl)amino]ethane-1,1-diol;hydrochloride is CCCCCCCCCCCCCCCCCCN(CC)CC(O)O.Cl.
What is the InChIKey of 2-[ethyl(octadecyl)amino]ethane-1,1-diol;hydrochloride?
The InChIKey is XNMNGRGBAQBVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47NO2.ClH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(4-2)21-22(24)25;/h22,24-25H,3-21H2,1-2H3;1H.
What are the key properties of 2-[ethyl(octadecyl)amino]ethane-1,1-diol;hydrochloride?
2-[ethyl(octadecyl)amino]ethane-1,1-diol;hydrochloride has a molecular weight of 394.08 g/mol, XLogP of 6.30, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(octadecyl)amino]ethane-1,1-diol;hydrochloride is sourced from PubChem (CID 173150184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).