2-hydroxyethyl-methyl-bis(2-octadecanoyloxyethyl)azanium;methyl sulfate

C44H89NO9S — CID 21124016

IUPAC2-hydroxyethyl-methyl-bis(2-octadecanoyloxyethyl)azanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(CCO)CCOC(=O)CCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C43H86NO5.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(46)48-40-37-44(3,36-39-45)38-41-49-43(47)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h45H,4-41H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyFPKBRMRMNGYJLA-UHFFFAOYSA-M
MW808.26 g/mol
LogP11.13
Rot. Bonds41

About 2-hydroxyethyl-methyl-bis(2-octadecanoyloxyethyl)azanium;methyl sulfate

2-hydroxyethyl-methyl-bis(2-octadecanoyloxyethyl)azanium;methyl sulfate (PubChem CID 21124016) has the molecular formula C44H89NO9S and a molecular weight of 808.26 g/mol. Its IUPAC name is 2-hydroxyethyl-methyl-bis(2-octadecanoyloxyethyl)azanium;methyl sulfate.

Molecular Properties

Compound Name2-hydroxyethyl-methyl-bis(2-octadecanoyloxyethyl)azanium;methyl sulfate
PubChem CID21124016
Molecular FormulaC44H89NO9S
Molecular Weight808.26 g/mol
Exact Mass807.63
IUPAC Name2-hydroxyethyl-methyl-bis(2-octadecanoyloxyethyl)azanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(CCO)CCOC(=O)CCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C43H86NO5.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(46)48-40-37-44(3,36-39-45)38-41-49-43(47)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h45H,4-41H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyFPKBRMRMNGYJLA-UHFFFAOYSA-M
XLogP11.13
TPSA139.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds41
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.26
LogP ≤ 511.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

Triethanolamine Laurate
CID 62441
Tetradecanoic acid, compd. with 2,2',2''-nitrilotris[ethanol] (1:1)
CID 61993
Distearoylethyl dimonium chloride
CID 105818
Triethanolamine palmitate
CID 162574
Dipalmitoylethyl dimonium chloride
CID 3024757
Diethylaminoethyl stearate
CID 18512
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, 2-(bis(2-hydroxyethyl)amino)ethyl ester
CID 87054

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-methyl-bis(2-octadecanoyloxyethyl)azanium;methyl sulfate?
The IUPAC name of 2-hydroxyethyl-methyl-bis(2-octadecanoyloxyethyl)azanium;methyl sulfate (CID 21124016) is 2-hydroxyethyl-methyl-bis(2-octadecanoyloxyethyl)azanium;methyl sulfate.
What is the SMILES notation for 2-hydroxyethyl-methyl-bis(2-octadecanoyloxyethyl)azanium;methyl sulfate?
The canonical SMILES for 2-hydroxyethyl-methyl-bis(2-octadecanoyloxyethyl)azanium;methyl sulfate is CCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(CCO)CCOC(=O)CCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-].
What is the InChIKey of 2-hydroxyethyl-methyl-bis(2-octadecanoyloxyethyl)azanium;methyl sulfate?
The InChIKey is FPKBRMRMNGYJLA-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H86NO5.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(46)48-40-37-44(3,36-39-45)38-41-49-43(47)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h45H,4-41H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 2-hydroxyethyl-methyl-bis(2-octadecanoyloxyethyl)azanium;methyl sulfate?
2-hydroxyethyl-methyl-bis(2-octadecanoyloxyethyl)azanium;methyl sulfate has a molecular weight of 808.26 g/mol, XLogP of 11.13, 41 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-methyl-bis(2-octadecanoyloxyethyl)azanium;methyl sulfate is sourced from PubChem (CID 21124016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).