2-hydroxyethyl-dimethyl-(2-octadecanoylsulfanylethyl)azanium

C24H50NO2S+ — CID 19965971

IUPAC2-hydroxyethyl-dimethyl-(2-octadecanoylsulfanylethyl)azanium
SMILESCCCCCCCCCCCCCCCCCC(=O)SCC[N+](C)(C)CCO
InChIInChI=1S/C24H50NO2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(27)28-23-21-25(2,3)20-22-26/h26H,4-23H2,1-3H3/q+1
InChIKeyLVKZMJOBPMXQAE-UHFFFAOYSA-N
MW416.74 g/mol
LogP6.58
Rot. Bonds21

About 2-hydroxyethyl-dimethyl-(2-octadecanoylsulfanylethyl)azanium

2-hydroxyethyl-dimethyl-(2-octadecanoylsulfanylethyl)azanium (PubChem CID 19965971) has the molecular formula C24H50NO2S+ and a molecular weight of 416.74 g/mol. Its IUPAC name is 2-hydroxyethyl-dimethyl-(2-octadecanoylsulfanylethyl)azanium.

Molecular Properties

Compound Name2-hydroxyethyl-dimethyl-(2-octadecanoylsulfanylethyl)azanium
PubChem CID19965971
Molecular FormulaC24H50NO2S+
Molecular Weight416.74 g/mol
Exact Mass416.36
IUPAC Name2-hydroxyethyl-dimethyl-(2-octadecanoylsulfanylethyl)azanium
SMILESCCCCCCCCCCCCCCCCCC(=O)SCC[N+](C)(C)CCO
InChIInChI=1S/C24H50NO2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(27)28-23-21-25(2,3)20-22-26/h26H,4-23H2,1-3H3/q+1
InChIKeyLVKZMJOBPMXQAE-UHFFFAOYSA-N
XLogP6.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.74
LogP ≤ 56.58
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-hexanoylsulfanylethyl(trimethyl)azanium
CID 11608230
hexyl-dimethyl-(2-propanoylsulfanylethyl)azanium
CID 71345611
S-butyl nonanethioate
CID 10421399
trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethylsulfanyl]octanoyl]sulfanylethyl]azanium diiodide
CID 44657962
bis(decyl-(2-hydroxyethyl)-dimethylazanium);dichloride;hydrobromide
CID 172747329
2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide
CID 141035948
2-hydroxyethyl-dimethyl-octadecanoylazanium
CID 21145645
2-hydroxyethyl-dimethyl-octadecylazanium;nitrous acid
CID 174836924
2-hydroxyethyl-dimethyl-[(Z)-17-oxotetratriacont-25-enyl]azanium chloride
CID 141408823
3-(9,10-dimethyloctadecanoylsulfanyl)propyl-trimethylazanium
CID 89159632
N-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl]hexadecanimidate;hydrochloride
CID 170842527
2-hydroxyethyl-dimethyl-octylazanium hexafluorophosphate
CID 177164068

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-dimethyl-(2-octadecanoylsulfanylethyl)azanium?
The IUPAC name of 2-hydroxyethyl-dimethyl-(2-octadecanoylsulfanylethyl)azanium (CID 19965971) is 2-hydroxyethyl-dimethyl-(2-octadecanoylsulfanylethyl)azanium.
What is the SMILES notation for 2-hydroxyethyl-dimethyl-(2-octadecanoylsulfanylethyl)azanium?
The canonical SMILES for 2-hydroxyethyl-dimethyl-(2-octadecanoylsulfanylethyl)azanium is CCCCCCCCCCCCCCCCCC(=O)SCC[N+](C)(C)CCO.
What is the InChIKey of 2-hydroxyethyl-dimethyl-(2-octadecanoylsulfanylethyl)azanium?
The InChIKey is LVKZMJOBPMXQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50NO2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(27)28-23-21-25(2,3)20-22-26/h26H,4-23H2,1-3H3/q+1.
What are the key properties of 2-hydroxyethyl-dimethyl-(2-octadecanoylsulfanylethyl)azanium?
2-hydroxyethyl-dimethyl-(2-octadecanoylsulfanylethyl)azanium has a molecular weight of 416.74 g/mol, XLogP of 6.58, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-dimethyl-(2-octadecanoylsulfanylethyl)azanium is sourced from PubChem (CID 19965971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).