bis(2-hydroxyethyl)azanium;hexadecyl sulfate

C20H45NO6S — CID 53447388

IUPACbis(2-hydroxyethyl)azanium;hexadecyl sulfate
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].OCC[NH2+]CCO
InChIInChI=1S/C16H34O4S.C4H11NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;6-3-1-5-2-4-7/h2-16H2,1H3,(H,17,18,19);5-7H,1-4H2
InChIKeyPJDFMXWUFDUYTG-UHFFFAOYSA-N
MW427.65 g/mol
LogP2.48
Rot. Bonds20

About bis(2-hydroxyethyl)azanium;hexadecyl sulfate

bis(2-hydroxyethyl)azanium;hexadecyl sulfate (PubChem CID 53447388) has the molecular formula C20H45NO6S and a molecular weight of 427.65 g/mol. Its IUPAC name is bis(2-hydroxyethyl)azanium;hexadecyl sulfate.

Molecular Properties

Compound Namebis(2-hydroxyethyl)azanium;hexadecyl sulfate
PubChem CID53447388
Molecular FormulaC20H45NO6S
Molecular Weight427.65 g/mol
Exact Mass427.30
IUPAC Namebis(2-hydroxyethyl)azanium;hexadecyl sulfate
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].OCC[NH2+]CCO
InChIInChI=1S/C16H34O4S.C4H11NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;6-3-1-5-2-4-7/h2-16H2,1H3,(H,17,18,19);5-7H,1-4H2
InChIKeyPJDFMXWUFDUYTG-UHFFFAOYSA-N
XLogP2.48
TPSA123.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.65
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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
2-hydroxyethylazanium;octadecyl sulfate
CID 6365168
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
sodium hexyl sulfate
CID 23678858
copper(1+);dodecyl sulfate
CID 174360133

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)azanium;hexadecyl sulfate?
The IUPAC name of bis(2-hydroxyethyl)azanium;hexadecyl sulfate (CID 53447388) is bis(2-hydroxyethyl)azanium;hexadecyl sulfate.
What is the SMILES notation for bis(2-hydroxyethyl)azanium;hexadecyl sulfate?
The canonical SMILES for bis(2-hydroxyethyl)azanium;hexadecyl sulfate is CCCCCCCCCCCCCCCCOS(=O)(=O)[O-].OCC[NH2+]CCO.
What is the InChIKey of bis(2-hydroxyethyl)azanium;hexadecyl sulfate?
The InChIKey is PJDFMXWUFDUYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O4S.C4H11NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;6-3-1-5-2-4-7/h2-16H2,1H3,(H,17,18,19);5-7H,1-4H2.
What are the key properties of bis(2-hydroxyethyl)azanium;hexadecyl sulfate?
bis(2-hydroxyethyl)azanium;hexadecyl sulfate has a molecular weight of 427.65 g/mol, XLogP of 2.48, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)azanium;hexadecyl sulfate is sourced from PubChem (CID 53447388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).