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

C45H91NO9S — CID 88964726

IUPACethyl-(2-hydroxyethyl)-bis(2-octadecanoyloxyethyl)azanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC[N+](CC)(CCO)CCOC(=O)CCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C44H88NO5.CH4O4S/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43(47)49-41-38-45(6-3,37-40-46)39-42-50-44(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-5-6(2,3)4/h46H,4-42H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyJNFOLEDGEGSODY-UHFFFAOYSA-M
MW822.29 g/mol
LogP11.52
Rot. Bonds42

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

ethyl-(2-hydroxyethyl)-bis(2-octadecanoyloxyethyl)azanium;methyl sulfate (PubChem CID 88964726) has the molecular formula C45H91NO9S and a molecular weight of 822.29 g/mol. Its IUPAC name is ethyl-(2-hydroxyethyl)-bis(2-octadecanoyloxyethyl)azanium;methyl sulfate.

Molecular Properties

Compound Nameethyl-(2-hydroxyethyl)-bis(2-octadecanoyloxyethyl)azanium;methyl sulfate
PubChem CID88964726
Molecular FormulaC45H91NO9S
Molecular Weight822.29 g/mol
Exact Mass821.64
IUPAC Nameethyl-(2-hydroxyethyl)-bis(2-octadecanoyloxyethyl)azanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC[N+](CC)(CCO)CCOC(=O)CCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C44H88NO5.CH4O4S/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43(47)49-41-38-45(6-3,37-40-46)39-42-50-44(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-5-6(2,3)4/h46H,4-42H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyJNFOLEDGEGSODY-UHFFFAOYSA-M
XLogP11.52
TPSA139.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds42
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.29
LogP ≤ 511.52
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

methyl sulfate;tris(2-hydroxyethyl)-octadecylazanium
CID 158435690
2-dodecanoyloxyethyl-diethyl-tetradecylazanium chloride
CID 14625534
tributyl(2-hexadecanoyloxyethyl)azanium
CID 10951736
2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl]-methyl-(2-octadecanoyloxyethyl)azanium
CID 167387721
bis(2-hexadecanoyloxyethyl)-(2-hydroxyethyl)-methylazanium iodide
CID 142652689
bis(2-hexanoyloxyethyl)-(2-hydroxyethyl)-methylazanium
CID 87165402
2-(2-dodecanoyloxyethoxy)ethyl-dodecyl-diethylazanium
CID 45110851
hydroxymethyl-methyl-bis(2-octadecanoyloxyethyl)azanium
CID 161361398
methyl-tris(2-octanoyloxyethyl)azanium
CID 57212063
trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
CID 133108690
ethane-1,2-diol;propyl octadecanoate
CID 87479973
ethanol;2-octadecanoyloxyethyl octadecanoate
CID 161101673

Frequently Asked Questions

What is the IUPAC name of ethyl-(2-hydroxyethyl)-bis(2-octadecanoyloxyethyl)azanium;methyl sulfate?
The IUPAC name of ethyl-(2-hydroxyethyl)-bis(2-octadecanoyloxyethyl)azanium;methyl sulfate (CID 88964726) is ethyl-(2-hydroxyethyl)-bis(2-octadecanoyloxyethyl)azanium;methyl sulfate.
What is the SMILES notation for ethyl-(2-hydroxyethyl)-bis(2-octadecanoyloxyethyl)azanium;methyl sulfate?
The canonical SMILES for ethyl-(2-hydroxyethyl)-bis(2-octadecanoyloxyethyl)azanium;methyl sulfate is CCCCCCCCCCCCCCCCCC(=O)OCC[N+](CC)(CCO)CCOC(=O)CCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-].
What is the InChIKey of ethyl-(2-hydroxyethyl)-bis(2-octadecanoyloxyethyl)azanium;methyl sulfate?
The InChIKey is JNFOLEDGEGSODY-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H88NO5.CH4O4S/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43(47)49-41-38-45(6-3,37-40-46)39-42-50-44(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-5-6(2,3)4/h46H,4-42H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of ethyl-(2-hydroxyethyl)-bis(2-octadecanoyloxyethyl)azanium;methyl sulfate?
ethyl-(2-hydroxyethyl)-bis(2-octadecanoyloxyethyl)azanium;methyl sulfate has a molecular weight of 822.29 g/mol, XLogP of 11.52, 42 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-(2-hydroxyethyl)-bis(2-octadecanoyloxyethyl)azanium;methyl sulfate is sourced from PubChem (CID 88964726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).