2-hydroxyethyl(trioctyl)azanium chloride

C26H56ClNO — CID 19925949

IUPAC2-hydroxyethyl(trioctyl)azanium chloride
SMILESCCCCCCCC[N+](CCO)(CCCCCCCC)CCCCCCCC.[Cl-]
InChIInChI=1S/C26H56NO.ClH/c1-4-7-10-13-16-19-22-27(25-26-28,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;/h28H,4-26H2,1-3H3;1H/q+1;/p-1
InChIKeyOCTORNAIUOQYOI-UHFFFAOYSA-M
MW434.19 g/mol
LogP4.88
Rot. Bonds23

About 2-hydroxyethyl(trioctyl)azanium chloride

2-hydroxyethyl(trioctyl)azanium chloride (PubChem CID 19925949) has the molecular formula C26H56ClNO and a molecular weight of 434.19 g/mol. Its IUPAC name is 2-hydroxyethyl(trioctyl)azanium chloride.

Molecular Properties

Compound Name2-hydroxyethyl(trioctyl)azanium chloride
PubChem CID19925949
Molecular FormulaC26H56ClNO
Molecular Weight434.19 g/mol
Exact Mass433.41
IUPAC Name2-hydroxyethyl(trioctyl)azanium chloride
SMILESCCCCCCCC[N+](CCO)(CCCCCCCC)CCCCCCCC.[Cl-]
InChIInChI=1S/C26H56NO.ClH/c1-4-7-10-13-16-19-22-27(25-26-28,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;/h28H,4-26H2,1-3H3;1H/q+1;/p-1
InChIKeyOCTORNAIUOQYOI-UHFFFAOYSA-M
XLogP4.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.19
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

decyl-tris(2-hydroxyethyl)azanium chloride
CID 14854094
tridodecyl(2-hydroxyethyl)azanium chloride
CID 19925946
dodecyl-bis(2-hydroxyethyl)-octylazanium
CID 23220556
hexyl-(2-hydroxyethyl)-dipentylazanium iodide
CID 139955217
tris(2-hydroxyethyl)-nonylazanium bromide
CID 175684736
dodecyl-[8-[dodecyl-bis(2-hydroxyethyl)azaniumyl]octyl]-bis(2-hydroxyethyl)azanium dibromide
CID 175685284
tridodecyl(2-hydroxyethyl)azanium bromide
CID 19925944
dibutyl-hexyl-(2-hydroxyethyl)azanium
CID 139954818
trihexyl(2-hydroxyethyl)azanium iodide
CID 89439534
didecyl-bis(2-hydroxyethyl)azanium hydroxide
CID 118483057
diethyl-hexyl-(2-hydroxyethyl)azanium
CID 21128768
butyl-hexyl-(3-hydroxypropyl)-pentylazanium chloride
CID 139954430

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl(trioctyl)azanium chloride?
The IUPAC name of 2-hydroxyethyl(trioctyl)azanium chloride (CID 19925949) is 2-hydroxyethyl(trioctyl)azanium chloride.
What is the SMILES notation for 2-hydroxyethyl(trioctyl)azanium chloride?
The canonical SMILES for 2-hydroxyethyl(trioctyl)azanium chloride is CCCCCCCC[N+](CCO)(CCCCCCCC)CCCCCCCC.[Cl-].
What is the InChIKey of 2-hydroxyethyl(trioctyl)azanium chloride?
The InChIKey is OCTORNAIUOQYOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H56NO.ClH/c1-4-7-10-13-16-19-22-27(25-26-28,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;/h28H,4-26H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-hydroxyethyl(trioctyl)azanium chloride?
2-hydroxyethyl(trioctyl)azanium chloride has a molecular weight of 434.19 g/mol, XLogP of 4.88, 23 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl(trioctyl)azanium chloride is sourced from PubChem (CID 19925949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).