2-hydroxyethyl-di(octadecanoyl)azanium;methyl sulfate

C39H79NO7S — CID 163365296

IUPAC2-hydroxyethyl-di(octadecanoyl)azanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCCCC(=O)[NH+](CCO)C(=O)CCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C38H75NO3.CH4O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)39(35-36-40)38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5-6(2,3)4/h40H,3-36H2,1-2H3;1H3,(H,2,3,4)
InChIKeyULOPTGGAMONCTJ-UHFFFAOYSA-N
MW706.13 g/mol
LogP9.53
Rot. Bonds35

About 2-hydroxyethyl-di(octadecanoyl)azanium;methyl sulfate

2-hydroxyethyl-di(octadecanoyl)azanium;methyl sulfate (PubChem CID 163365296) has the molecular formula C39H79NO7S and a molecular weight of 706.13 g/mol. Its IUPAC name is 2-hydroxyethyl-di(octadecanoyl)azanium;methyl sulfate.

Molecular Properties

Compound Name2-hydroxyethyl-di(octadecanoyl)azanium;methyl sulfate
PubChem CID163365296
Molecular FormulaC39H79NO7S
Molecular Weight706.13 g/mol
Exact Mass705.56
IUPAC Name2-hydroxyethyl-di(octadecanoyl)azanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCCCC(=O)[NH+](CCO)C(=O)CCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C38H75NO3.CH4O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)39(35-36-40)38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5-6(2,3)4/h40H,3-36H2,1-2H3;1H3,(H,2,3,4)
InChIKeyULOPTGGAMONCTJ-UHFFFAOYSA-N
XLogP9.53
TPSA125.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.13
LogP ≤ 59.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl-methyl-(2-octadecanoyl-3-oxoicosyl)azanium;methyl sulfate
CID 141136559
methyl sulfate;tris(2-hydroxyethyl)-octadecylazanium
CID 158435690
2,2-bis[[(Z)-hexadec-9-enoyl]oxy]ethyl-(2-hydroxyethyl)-methylazanium;methyl sulfate
CID 141250281
methyl sulfate;trimethyl(3-oxotetradecyl)azanium
CID 156768966
bis(2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azanium);sulfate
CID 162006788
ethyl-di(hexadecanoyl)-propylazanium;methyl sulfate
CID 141238629
bis(dihexadecyl(2-hydroxyethyl)azanium);sulfate
CID 139830431
ethyl-(2-hydroxyethyl)-bis(2-octadecanoyloxyethyl)azanium;methyl sulfate
CID 88964726
methyl sulfate;undecylazanium
CID 18691759
methyl sulfate;nonadecylsulfanium
CID 160994497
tris(2-hydroxyethyl)azanium;undecanoate
CID 142313792
dimethylazanium;dimethyl(octadecyl)azanium;methyl sulfate;chloride
CID 159449901

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-di(octadecanoyl)azanium;methyl sulfate?
The IUPAC name of 2-hydroxyethyl-di(octadecanoyl)azanium;methyl sulfate (CID 163365296) is 2-hydroxyethyl-di(octadecanoyl)azanium;methyl sulfate.
What is the SMILES notation for 2-hydroxyethyl-di(octadecanoyl)azanium;methyl sulfate?
The canonical SMILES for 2-hydroxyethyl-di(octadecanoyl)azanium;methyl sulfate is CCCCCCCCCCCCCCCCCC(=O)[NH+](CCO)C(=O)CCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-].
What is the InChIKey of 2-hydroxyethyl-di(octadecanoyl)azanium;methyl sulfate?
The InChIKey is ULOPTGGAMONCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H75NO3.CH4O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)39(35-36-40)38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5-6(2,3)4/h40H,3-36H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 2-hydroxyethyl-di(octadecanoyl)azanium;methyl sulfate?
2-hydroxyethyl-di(octadecanoyl)azanium;methyl sulfate has a molecular weight of 706.13 g/mol, XLogP of 9.53, 35 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-di(octadecanoyl)azanium;methyl sulfate is sourced from PubChem (CID 163365296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).