bis(2-hydroxyethyl)-[(Z)-2-oxononadec-10-enyl]azanium chloride

C23H46ClNO3 — CID 141051105

IUPACbis(2-hydroxyethyl)-[(Z)-2-oxononadec-10-enyl]azanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C[NH+](CCO)CCO.[Cl-]
InChIInChI=1S/C23H45NO3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)22-24(18-20-25)19-21-26;/h9-10,25-26H,2-8,11-22H2,1H3;1H/b10-9-;
InChIKeyCYXRVIHVBGROKD-KVVVOXFISA-N
MW420.08 g/mol
LogP0.47
Rot. Bonds21

About bis(2-hydroxyethyl)-[(Z)-2-oxononadec-10-enyl]azanium chloride

bis(2-hydroxyethyl)-[(Z)-2-oxononadec-10-enyl]azanium chloride (PubChem CID 141051105) has the molecular formula C23H46ClNO3 and a molecular weight of 420.08 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-[(Z)-2-oxononadec-10-enyl]azanium chloride.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-[(Z)-2-oxononadec-10-enyl]azanium chloride
PubChem CID141051105
Molecular FormulaC23H46ClNO3
Molecular Weight420.08 g/mol
Exact Mass419.32
IUPAC Namebis(2-hydroxyethyl)-[(Z)-2-oxononadec-10-enyl]azanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C[NH+](CCO)CCO.[Cl-]
InChIInChI=1S/C23H45NO3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)22-24(18-20-25)19-21-26;/h9-10,25-26H,2-8,11-22H2,1H3;1H/b10-9-;
InChIKeyCYXRVIHVBGROKD-KVVVOXFISA-N
XLogP0.47
TPSA61.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.08
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Oleoylethanolamide
CID 5283454
N-Linoleoylethanolamine
CID 5283446
(8Z,11Z,14Z)-N-(2-Hydroxyethyl)-8,11,14-eicosatrienamide
CID 5282272
Oleamide MEA
CID 5353809
Palmitoleoyl Ethanolamide
CID 9835868
Oleic monoisopropanolamide
CID 6436066
alpha-Linolenoyl Ethanolamide
CID 5283449
(Z)-N-(2-Hydroxyethyl)docos-13-enamide
CID 6436482
N-cis-11-eicosaenoylethanolamine
CID 5283452
N-cis-11,14-eicosadienoyl ethanolamine
CID 5283444
Linoleic isopropanolamide
CID 13932022
N-(2-hydroxyethyl)octadeca-9,12-dienamide
CID 2183

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-[(Z)-2-oxononadec-10-enyl]azanium chloride?
The IUPAC name of bis(2-hydroxyethyl)-[(Z)-2-oxononadec-10-enyl]azanium chloride (CID 141051105) is bis(2-hydroxyethyl)-[(Z)-2-oxononadec-10-enyl]azanium chloride.
What is the SMILES notation for bis(2-hydroxyethyl)-[(Z)-2-oxononadec-10-enyl]azanium chloride?
The canonical SMILES for bis(2-hydroxyethyl)-[(Z)-2-oxononadec-10-enyl]azanium chloride is CCCCCCCC/C=C\CCCCCCCC(=O)C[NH+](CCO)CCO.[Cl-].
What is the InChIKey of bis(2-hydroxyethyl)-[(Z)-2-oxononadec-10-enyl]azanium chloride?
The InChIKey is CYXRVIHVBGROKD-KVVVOXFISA-N. The full InChI is InChI=1S/C23H45NO3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)22-24(18-20-25)19-21-26;/h9-10,25-26H,2-8,11-22H2,1H3;1H/b10-9-;.
What are the key properties of bis(2-hydroxyethyl)-[(Z)-2-oxononadec-10-enyl]azanium chloride?
bis(2-hydroxyethyl)-[(Z)-2-oxononadec-10-enyl]azanium chloride has a molecular weight of 420.08 g/mol, XLogP of 0.47, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-[(Z)-2-oxononadec-10-enyl]azanium chloride is sourced from PubChem (CID 141051105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).