tris(2-hydroxyethyl)-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]azanium

C14H24F8NO5+ — CID 58194906

IUPACtris(2-hydroxyethyl)-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]azanium
SMILESOCC[N+](CCO)(CCO)CC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C14H24F8NO5/c15-11(16)13(19,20)14(21,22)12(17,18)9-28-8-10(27)7-23(1-4-24,2-5-25)3-6-26/h10-11,24-27H,1-9H2/q+1
InChIKeyJYGJZIRNKROWRE-UHFFFAOYSA-N
MW438.33 g/mol
LogP0.33
Rot. Bonds15

About tris(2-hydroxyethyl)-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]azanium

tris(2-hydroxyethyl)-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]azanium (PubChem CID 58194906) has the molecular formula C14H24F8NO5+ and a molecular weight of 438.33 g/mol. Its IUPAC name is tris(2-hydroxyethyl)-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]azanium.

Molecular Properties

Compound Nametris(2-hydroxyethyl)-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]azanium
PubChem CID58194906
Molecular FormulaC14H24F8NO5+
Molecular Weight438.33 g/mol
Exact Mass438.15
IUPAC Nametris(2-hydroxyethyl)-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]azanium
SMILESOCC[N+](CCO)(CCO)CC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C14H24F8NO5/c15-11(16)13(19,20)14(21,22)12(17,18)9-28-8-10(27)7-23(1-4-24,2-5-25)3-6-26/h10-11,24-27H,1-9H2/q+1
InChIKeyJYGJZIRNKROWRE-UHFFFAOYSA-N
XLogP0.33
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(2-hydroxyethyl)-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]azanium?
The IUPAC name of tris(2-hydroxyethyl)-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]azanium (CID 58194906) is tris(2-hydroxyethyl)-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]azanium.
What is the SMILES notation for tris(2-hydroxyethyl)-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]azanium?
The canonical SMILES for tris(2-hydroxyethyl)-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]azanium is OCC[N+](CCO)(CCO)CC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of tris(2-hydroxyethyl)-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]azanium?
The InChIKey is JYGJZIRNKROWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F8NO5/c15-11(16)13(19,20)14(21,22)12(17,18)9-28-8-10(27)7-23(1-4-24,2-5-25)3-6-26/h10-11,24-27H,1-9H2/q+1.
What are the key properties of tris(2-hydroxyethyl)-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]azanium?
tris(2-hydroxyethyl)-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]azanium has a molecular weight of 438.33 g/mol, XLogP of 0.33, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-hydroxyethyl)-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]azanium is sourced from PubChem (CID 58194906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).