bis(2-hexadecanoyloxyethyl)-dimethylazanium chloride

C38H76ClNO4 — CID 3024757

IUPACbis(2-hexadecanoyloxyethyl)-dimethylazanium chloride
SMILESCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)CCOC(=O)CCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C38H76NO4.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37(40)42-35-33-39(3,4)34-36-43-38(41)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-36H2,1-4H3;1H/q+1;/p-1
InChIKeyVHIZYFAEPDWBFM-UHFFFAOYSA-M
MW646.48 g/mol
LogP8.12
Rot. Bonds34

About bis(2-hexadecanoyloxyethyl)-dimethylazanium chloride

bis(2-hexadecanoyloxyethyl)-dimethylazanium chloride (PubChem CID 3024757) has the molecular formula C38H76ClNO4 and a molecular weight of 646.48 g/mol. Its IUPAC name is bis(2-hexadecanoyloxyethyl)-dimethylazanium chloride.

Molecular Properties

Compound Namebis(2-hexadecanoyloxyethyl)-dimethylazanium chloride
PubChem CID3024757
Molecular FormulaC38H76ClNO4
Molecular Weight646.48 g/mol
Exact Mass645.55
IUPAC Namebis(2-hexadecanoyloxyethyl)-dimethylazanium chloride
SMILESCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)CCOC(=O)CCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C38H76NO4.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37(40)42-35-33-39(3,4)34-36-43-38(41)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-36H2,1-4H3;1H/q+1;/p-1
InChIKeyVHIZYFAEPDWBFM-UHFFFAOYSA-M
XLogP8.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.48
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Distearoylethyl dimonium chloride
CID 105818
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
Distearoylethyl hydroxyethylmonium methosulfate
CID 21124016
N,N,N-trimethyl-2,3-bis(stearoyloxy)propylammonium chloride
CID 57494957
Dodecanoic acid, 1,1'-[[(1-oxododecyl)imino]di-2,1-ethanediyl] ester
CID 5181497
Octadecanoic acid, 2-(bis(2-hydroxyethyl)amino)ethyl ester
CID 87054

Frequently Asked Questions

What is the IUPAC name of bis(2-hexadecanoyloxyethyl)-dimethylazanium chloride?
The IUPAC name of bis(2-hexadecanoyloxyethyl)-dimethylazanium chloride (CID 3024757) is bis(2-hexadecanoyloxyethyl)-dimethylazanium chloride.
What is the SMILES notation for bis(2-hexadecanoyloxyethyl)-dimethylazanium chloride?
The canonical SMILES for bis(2-hexadecanoyloxyethyl)-dimethylazanium chloride is CCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)CCOC(=O)CCCCCCCCCCCCCCC.[Cl-].
What is the InChIKey of bis(2-hexadecanoyloxyethyl)-dimethylazanium chloride?
The InChIKey is VHIZYFAEPDWBFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H76NO4.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37(40)42-35-33-39(3,4)34-36-43-38(41)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-36H2,1-4H3;1H/q+1;/p-1.
What are the key properties of bis(2-hexadecanoyloxyethyl)-dimethylazanium chloride?
bis(2-hexadecanoyloxyethyl)-dimethylazanium chloride has a molecular weight of 646.48 g/mol, XLogP of 8.12, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hexadecanoyloxyethyl)-dimethylazanium chloride is sourced from PubChem (CID 3024757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).