2-hydroxyethyl-(2-hydroxy-3-octadecylsulfanylpropyl)-dimethylazanium

C25H54NO2S+ — CID 54542413

IUPAC2-hydroxyethyl-(2-hydroxy-3-octadecylsulfanylpropyl)-dimethylazanium
SMILESCCCCCCCCCCCCCCCCCCSCC(O)C[N+](C)(C)CCO
InChIInChI=1S/C25H54NO2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-29-24-25(28)23-26(2,3)20-21-27/h25,27-28H,4-24H2,1-3H3/q+1
InChIKeyZEDYZDJRVVFVQQ-UHFFFAOYSA-N
MW432.78 g/mol
LogP6.41
Rot. Bonds23

About 2-hydroxyethyl-(2-hydroxy-3-octadecylsulfanylpropyl)-dimethylazanium

2-hydroxyethyl-(2-hydroxy-3-octadecylsulfanylpropyl)-dimethylazanium (PubChem CID 54542413) has the molecular formula C25H54NO2S+ and a molecular weight of 432.78 g/mol. Its IUPAC name is 2-hydroxyethyl-(2-hydroxy-3-octadecylsulfanylpropyl)-dimethylazanium.

Molecular Properties

Compound Name2-hydroxyethyl-(2-hydroxy-3-octadecylsulfanylpropyl)-dimethylazanium
PubChem CID54542413
Molecular FormulaC25H54NO2S+
Molecular Weight432.78 g/mol
Exact Mass432.39
IUPAC Name2-hydroxyethyl-(2-hydroxy-3-octadecylsulfanylpropyl)-dimethylazanium
SMILESCCCCCCCCCCCCCCCCCCSCC(O)C[N+](C)(C)CCO
InChIInChI=1S/C25H54NO2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-29-24-25(28)23-26(2,3)20-21-27/h25,27-28H,4-24H2,1-3H3/q+1
InChIKeyZEDYZDJRVVFVQQ-UHFFFAOYSA-N
XLogP6.41
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.78
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-hydroxyethyl-(2-hydroxy-3-octadecylsulfanylpropyl)-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-2-hydroxy-3-octylsulfanylpropyl]-trimethylazanium
CID 98158206
[(2R)-2-hydroxy-3-octylsulfanylpropyl]-trimethylazanium
CID 98158205
1-propylsulfanyloctan-2-ol
CID 65130128
2-hydroxyethyl-dimethyl-(2-tetradecylheptadecyl)azanium bromide
CID 159633015
2-hydroxytetradecyl-dimethyl-propylazanium
CID 157339013
decyl-(2-hydroxydodecyl)-dimethylazanium
CID 10072473
3-dodecylsulfanyl-2-methylpropan-1-ol
CID 66103592
[3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]-2-hydroxypropyl]-(2-hydroxyethyl)-methyl-[3-(octadecanoylamino)propyl]azanium
CID 58382937
(2R,3S,4S,5R)-6-octylsulfanylhexane-1,2,3,4,5-pentol
CID 131846529
(2R,3S,4S,5R)-6-nonylsulfanylhexane-1,2,3,4,5-pentol
CID 22212789
(2S,3R,4R)-5-decylsulfanylpentane-1,2,3,4-tetrol
CID 175685092
ethyl-hexyl-(2-hydroxyethyl)-methylazanium
CID 150177845

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-(2-hydroxy-3-octadecylsulfanylpropyl)-dimethylazanium?
The IUPAC name of 2-hydroxyethyl-(2-hydroxy-3-octadecylsulfanylpropyl)-dimethylazanium (CID 54542413) is 2-hydroxyethyl-(2-hydroxy-3-octadecylsulfanylpropyl)-dimethylazanium.
What is the SMILES notation for 2-hydroxyethyl-(2-hydroxy-3-octadecylsulfanylpropyl)-dimethylazanium?
The canonical SMILES for 2-hydroxyethyl-(2-hydroxy-3-octadecylsulfanylpropyl)-dimethylazanium is CCCCCCCCCCCCCCCCCCSCC(O)C[N+](C)(C)CCO.
What is the InChIKey of 2-hydroxyethyl-(2-hydroxy-3-octadecylsulfanylpropyl)-dimethylazanium?
The InChIKey is ZEDYZDJRVVFVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H54NO2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-29-24-25(28)23-26(2,3)20-21-27/h25,27-28H,4-24H2,1-3H3/q+1.
What are the key properties of 2-hydroxyethyl-(2-hydroxy-3-octadecylsulfanylpropyl)-dimethylazanium?
2-hydroxyethyl-(2-hydroxy-3-octadecylsulfanylpropyl)-dimethylazanium has a molecular weight of 432.78 g/mol, XLogP of 6.41, 23 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-(2-hydroxy-3-octadecylsulfanylpropyl)-dimethylazanium is sourced from PubChem (CID 54542413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).