2-hydroxyethyl-methyl-(2-octadecanoyl-3-oxoicosyl)azanium;methyl sulfate

C42H85NO7S — CID 141136559

IUPAC2-hydroxyethyl-methyl-(2-octadecanoyl-3-oxoicosyl)azanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C[NH+](C)CCO)C(=O)CCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C41H81NO3.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(44)39(38-42(3)36-37-43)41(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h39,43H,4-38H2,1-3H3;1H3,(H,2,3,4)
InChIKeyWAFNTQGIWVPURH-UHFFFAOYSA-N
MW748.21 g/mol
LogP9.86
Rot. Bonds39

About 2-hydroxyethyl-methyl-(2-octadecanoyl-3-oxoicosyl)azanium;methyl sulfate

2-hydroxyethyl-methyl-(2-octadecanoyl-3-oxoicosyl)azanium;methyl sulfate (PubChem CID 141136559) has the molecular formula C42H85NO7S and a molecular weight of 748.21 g/mol. Its IUPAC name is 2-hydroxyethyl-methyl-(2-octadecanoyl-3-oxoicosyl)azanium;methyl sulfate.

Molecular Properties

Compound Name2-hydroxyethyl-methyl-(2-octadecanoyl-3-oxoicosyl)azanium;methyl sulfate
PubChem CID141136559
Molecular FormulaC42H85NO7S
Molecular Weight748.21 g/mol
Exact Mass747.60
IUPAC Name2-hydroxyethyl-methyl-(2-octadecanoyl-3-oxoicosyl)azanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C[NH+](C)CCO)C(=O)CCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C41H81NO3.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(44)39(38-42(3)36-37-43)41(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h39,43H,4-38H2,1-3H3;1H3,(H,2,3,4)
InChIKeyWAFNTQGIWVPURH-UHFFFAOYSA-N
XLogP9.86
TPSA125.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds39
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.21
LogP ≤ 59.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

2,2-bis[[(Z)-hexadec-9-enoyl]oxy]ethyl-(2-hydroxyethyl)-methylazanium;methyl sulfate
CID 141250281
2-hydroxyethyl-di(octadecanoyl)azanium;methyl sulfate
CID 163365296
bis(2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azanium);sulfate
CID 162006788
(2-hexadecanoyl-3-oxooctadecyl)-dimethylazanium chloride
CID 87059389
bis((2-hexadecanoyl-3-oxooctadecyl)-(2-hydroxyethyl)azanium);sulfate
CID 153323565
methyl sulfate;tris(2-hydroxyethyl)-octadecylazanium
CID 158435690
17-(ethylaminomethyl)tritriacontane-16,18-dione;methyl hydrogen sulfate
CID 175095177
sodium 1-hydroxy-3-oxoicosane-2-sulfonate
CID 87069126
dimethylazanium;dimethyl(octadecyl)azanium;methyl sulfate;chloride
CID 159449901
azanium (3-ethyl-4-hexadecanoyl-1-hydroxy-5-oxoicosan-3-yl) sulfate
CID 141106685
methyl sulfate;trimethyl(3-oxotetradecyl)azanium
CID 156768966
2-hydroxyethyl(dimethyl)azanium;octanoate
CID 57346607

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-methyl-(2-octadecanoyl-3-oxoicosyl)azanium;methyl sulfate?
The IUPAC name of 2-hydroxyethyl-methyl-(2-octadecanoyl-3-oxoicosyl)azanium;methyl sulfate (CID 141136559) is 2-hydroxyethyl-methyl-(2-octadecanoyl-3-oxoicosyl)azanium;methyl sulfate.
What is the SMILES notation for 2-hydroxyethyl-methyl-(2-octadecanoyl-3-oxoicosyl)azanium;methyl sulfate?
The canonical SMILES for 2-hydroxyethyl-methyl-(2-octadecanoyl-3-oxoicosyl)azanium;methyl sulfate is CCCCCCCCCCCCCCCCCC(=O)C(C[NH+](C)CCO)C(=O)CCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-].
What is the InChIKey of 2-hydroxyethyl-methyl-(2-octadecanoyl-3-oxoicosyl)azanium;methyl sulfate?
The InChIKey is WAFNTQGIWVPURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H81NO3.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(44)39(38-42(3)36-37-43)41(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h39,43H,4-38H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of 2-hydroxyethyl-methyl-(2-octadecanoyl-3-oxoicosyl)azanium;methyl sulfate?
2-hydroxyethyl-methyl-(2-octadecanoyl-3-oxoicosyl)azanium;methyl sulfate has a molecular weight of 748.21 g/mol, XLogP of 9.86, 39 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-methyl-(2-octadecanoyl-3-oxoicosyl)azanium;methyl sulfate is sourced from PubChem (CID 141136559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).