2-hydroxyethylazanium;octadecyl sulfate

C20H45NO5S — CID 6365168

IUPAC2-hydroxyethylazanium;octadecyl sulfate
SMILESCCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[NH3+]CCO
InChIInChI=1S/C18H38O4S.C2H7NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;3-1-2-4/h2-18H2,1H3,(H,19,20,21);4H,1-3H2
InChIKeyWWEBGUULMZVUBQ-UHFFFAOYSA-N
MW411.65 g/mol
LogP3.95
Rot. Bonds19

About 2-hydroxyethylazanium;octadecyl sulfate

2-hydroxyethylazanium;octadecyl sulfate (PubChem CID 6365168) has the molecular formula C20H45NO5S and a molecular weight of 411.65 g/mol. Its IUPAC name is 2-hydroxyethylazanium;octadecyl sulfate.

Molecular Properties

Compound Name2-hydroxyethylazanium;octadecyl sulfate
PubChem CID6365168
Molecular FormulaC20H45NO5S
Molecular Weight411.65 g/mol
Exact Mass411.30
IUPAC Name2-hydroxyethylazanium;octadecyl sulfate
SMILESCCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[NH3+]CCO
InChIInChI=1S/C18H38O4S.C2H7NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;3-1-2-4/h2-18H2,1H3,(H,19,20,21);4H,1-3H2
InChIKeyWWEBGUULMZVUBQ-UHFFFAOYSA-N
XLogP3.95
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.65
LogP ≤ 53.95
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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

azanium;ethanol;tetradecyl sulfate
CID 158184471
azanium;ethanol;octadecyl sulfate
CID 157483069
bis(2-aminoethanol);tetradecyl sulfate
CID 21124184
magnesium bis(tricosyl sulfate)
CID 101286759
calcium nonyl sulfate
CID 101286747
cobalt(2+);dodecyl sulfate
CID 87268751
dodecyl sulfate;gadolinium(3+)
CID 102378284
sodium tetradecyl sulfate
CID 23665770
sodium heptacosyl sulfate
CID 155090064
copper(1+);dodecyl sulfate
CID 174360133
sodium hexyl sulfate
CID 23678858
disodium bis(hexadecyl sulfate)
CID 10394875

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethylazanium;octadecyl sulfate?
The IUPAC name of 2-hydroxyethylazanium;octadecyl sulfate (CID 6365168) is 2-hydroxyethylazanium;octadecyl sulfate.
What is the SMILES notation for 2-hydroxyethylazanium;octadecyl sulfate?
The canonical SMILES for 2-hydroxyethylazanium;octadecyl sulfate is CCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[NH3+]CCO.
What is the InChIKey of 2-hydroxyethylazanium;octadecyl sulfate?
The InChIKey is WWEBGUULMZVUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O4S.C2H7NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;3-1-2-4/h2-18H2,1H3,(H,19,20,21);4H,1-3H2.
What are the key properties of 2-hydroxyethylazanium;octadecyl sulfate?
2-hydroxyethylazanium;octadecyl sulfate has a molecular weight of 411.65 g/mol, XLogP of 3.95, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethylazanium;octadecyl sulfate is sourced from PubChem (CID 6365168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).