2-(diethylamino)ethanol;hexadecyl hydrogen sulfate

C22H49NO5S — CID 6454852

IUPAC2-(diethylamino)ethanol;hexadecyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)O.CCN(CC)CCO
InChIInChI=1S/C16H34O4S.C6H15NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;1-3-7(4-2)5-6-8/h2-16H2,1H3,(H,17,18,19);8H,3-6H2,1-2H3
InChIKeyVBLQCDAGFWTUSK-UHFFFAOYSA-N
MW439.70 g/mol
LogP5.61
Rot. Bonds20

About 2-(diethylamino)ethanol;hexadecyl hydrogen sulfate

2-(diethylamino)ethanol;hexadecyl hydrogen sulfate (PubChem CID 6454852) has the molecular formula C22H49NO5S and a molecular weight of 439.70 g/mol. Its IUPAC name is 2-(diethylamino)ethanol;hexadecyl hydrogen sulfate.

Molecular Properties

Compound Name2-(diethylamino)ethanol;hexadecyl hydrogen sulfate
PubChem CID6454852
Molecular FormulaC22H49NO5S
Molecular Weight439.70 g/mol
Exact Mass439.33
IUPAC Name2-(diethylamino)ethanol;hexadecyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)O.CCN(CC)CCO
InChIInChI=1S/C16H34O4S.C6H15NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;1-3-7(4-2)5-6-8/h2-16H2,1H3,(H,17,18,19);8H,3-6H2,1-2H3
InChIKeyVBLQCDAGFWTUSK-UHFFFAOYSA-N
XLogP5.61
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.70
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
Sodiumn-tridecylsulphate
CID 131877406
CID 87182380
CID 87182380
tridecyl hydrogen sulfate;hydrate
CID 88668618
magnesium icosyl hydrogen sulfate
CID 21125099
alumane;octadecyl hydrogen sulfate
CID 175420064
azanium decyl hydrogen sulfate
CID 21115891
CID 170845374
CID 170845374
azane;N,N-dimethylmethanamine;octyl hydrogen sulfate
CID 174666846
sodium;dodecyl hydrogen sulfate;hydride
CID 173193135
butyl hydrogen sulfate;heptane
CID 175360663
dodecyl hydrogen sulfate;ethane-1,2-diol;ethoxyethane
CID 88692322

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethanol;hexadecyl hydrogen sulfate?
The IUPAC name of 2-(diethylamino)ethanol;hexadecyl hydrogen sulfate (CID 6454852) is 2-(diethylamino)ethanol;hexadecyl hydrogen sulfate.
What is the SMILES notation for 2-(diethylamino)ethanol;hexadecyl hydrogen sulfate?
The canonical SMILES for 2-(diethylamino)ethanol;hexadecyl hydrogen sulfate is CCCCCCCCCCCCCCCCOS(=O)(=O)O.CCN(CC)CCO.
What is the InChIKey of 2-(diethylamino)ethanol;hexadecyl hydrogen sulfate?
The InChIKey is VBLQCDAGFWTUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O4S.C6H15NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;1-3-7(4-2)5-6-8/h2-16H2,1H3,(H,17,18,19);8H,3-6H2,1-2H3.
What are the key properties of 2-(diethylamino)ethanol;hexadecyl hydrogen sulfate?
2-(diethylamino)ethanol;hexadecyl hydrogen sulfate has a molecular weight of 439.70 g/mol, XLogP of 5.61, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethanol;hexadecyl hydrogen sulfate is sourced from PubChem (CID 6454852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).