ethanesulfonic acid;2-(octadecylamino)ethanol

C22H49NO4S — CID 20512907

IUPACethanesulfonic acid;2-(octadecylamino)ethanol
SMILESCCCCCCCCCCCCCCCCCCNCCO.CCS(=O)(=O)O
InChIInChI=1S/C20H43NO.C2H6O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-22;1-2-6(3,4)5/h21-22H,2-20H2,1H3;2H2,1H3,(H,3,4,5)
InChIKeyQHMXHJKHYNRVSL-UHFFFAOYSA-N
MW423.70 g/mol
LogP5.72
Rot. Bonds20

About ethanesulfonic acid;2-(octadecylamino)ethanol

ethanesulfonic acid;2-(octadecylamino)ethanol (PubChem CID 20512907) has the molecular formula C22H49NO4S and a molecular weight of 423.70 g/mol. Its IUPAC name is ethanesulfonic acid;2-(octadecylamino)ethanol.

Molecular Properties

Compound Nameethanesulfonic acid;2-(octadecylamino)ethanol
PubChem CID20512907
Molecular FormulaC22H49NO4S
Molecular Weight423.70 g/mol
Exact Mass423.34
IUPAC Nameethanesulfonic acid;2-(octadecylamino)ethanol
SMILESCCCCCCCCCCCCCCCCCCNCCO.CCS(=O)(=O)O
InChIInChI=1S/C20H43NO.C2H6O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-22;1-2-6(3,4)5/h21-22H,2-20H2,1H3;2H2,1H3,(H,3,4,5)
InChIKeyQHMXHJKHYNRVSL-UHFFFAOYSA-N
XLogP5.72
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.70
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-(2-hydroxyethylamino)ethanol;N-pentylpentan-1-amine
CID 161423739
2-(decylamino)ethanesulfonic acid
CID 13089902
8-(undecylamino)octan-1-ol
CID 139305047
dodecan-1-ol;2-(2-hydroxyethylamino)ethanol
CID 174424821
2-(2-hydroxyethylamino)ethanol;3-(tetradecylamino)propanoic acid
CID 6455032
5-(2-hydroxyethylamino)pentane-1-sulfonic acid
CID 20545792
4-(octylamino)butan-1-ol;hydrochloride
CID 71413305
2-(2-hydroxyethylamino)ethanol;3-(octadecylamino)propanamide
CID 175210983
N,N'-diheptylhexane-1,6-diamine
CID 3028571
octane;N-octylnonan-1-amine
CID 145152206
N-hexyltridecan-1-amine
CID 87659278
N-undecyltetradecan-1-amine
CID 166059375

Frequently Asked Questions

What is the IUPAC name of ethanesulfonic acid;2-(octadecylamino)ethanol?
The IUPAC name of ethanesulfonic acid;2-(octadecylamino)ethanol (CID 20512907) is ethanesulfonic acid;2-(octadecylamino)ethanol.
What is the SMILES notation for ethanesulfonic acid;2-(octadecylamino)ethanol?
The canonical SMILES for ethanesulfonic acid;2-(octadecylamino)ethanol is CCCCCCCCCCCCCCCCCCNCCO.CCS(=O)(=O)O.
What is the InChIKey of ethanesulfonic acid;2-(octadecylamino)ethanol?
The InChIKey is QHMXHJKHYNRVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43NO.C2H6O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-22;1-2-6(3,4)5/h21-22H,2-20H2,1H3;2H2,1H3,(H,3,4,5).
What are the key properties of ethanesulfonic acid;2-(octadecylamino)ethanol?
ethanesulfonic acid;2-(octadecylamino)ethanol has a molecular weight of 423.70 g/mol, XLogP of 5.72, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonic acid;2-(octadecylamino)ethanol is sourced from PubChem (CID 20512907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).