[3-(2,2,3,3,4,4-hexafluoropentoxy)-2-hydroxypropyl]-[2-[[2-hydroxy-3-(2,2,3-trifluoropropoxy)propyl]-dimethylazaniumyl]ethyl]-dimethylazanium

C20H37F9N2O4+2 — CID 58194901

IUPAC[3-(2,2,3,3,4,4-hexafluoropentoxy)-2-hydroxypropyl]-[2-[[2-hydroxy-3-(2,2,3-trifluoropropoxy)propyl]-dimethylazaniumyl]ethyl]-dimethylazanium
SMILESCC(F)(F)C(F)(F)C(F)(F)COCC(O)C[N+](C)(C)CC[N+](C)(C)CC(O)COCC(F)(F)CF
InChIInChI=1S/C20H37F9N2O4/c1-17(22,23)20(28,29)19(26,27)14-35-11-16(33)9-31(4,5)7-6-30(2,3)8-15(32)10-34-13-18(24,25)12-21/h15-16,32-33H,6-14H2,1-5H3/q+2
InChIKeyKKPUMPDUTAYRDT-UHFFFAOYSA-N
MW540.51 g/mol
LogP2.42
Rot. Bonds18

About [3-(2,2,3,3,4,4-hexafluoropentoxy)-2-hydroxypropyl]-[2-[[2-hydroxy-3-(2,2,3-trifluoropropoxy)propyl]-dimethylazaniumyl]ethyl]-dimethylazanium

[3-(2,2,3,3,4,4-hexafluoropentoxy)-2-hydroxypropyl]-[2-[[2-hydroxy-3-(2,2,3-trifluoropropoxy)propyl]-dimethylazaniumyl]ethyl]-dimethylazanium (PubChem CID 58194901) has the molecular formula C20H37F9N2O4+2 and a molecular weight of 540.51 g/mol. Its IUPAC name is [3-(2,2,3,3,4,4-hexafluoropentoxy)-2-hydroxypropyl]-[2-[[2-hydroxy-3-(2,2,3-trifluoropropoxy)propyl]-dimethylazaniumyl]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[3-(2,2,3,3,4,4-hexafluoropentoxy)-2-hydroxypropyl]-[2-[[2-hydroxy-3-(2,2,3-trifluoropropoxy)propyl]-dimethylazaniumyl]ethyl]-dimethylazanium
PubChem CID58194901
Molecular FormulaC20H37F9N2O4+2
Molecular Weight540.51 g/mol
Exact Mass540.26
IUPAC Name[3-(2,2,3,3,4,4-hexafluoropentoxy)-2-hydroxypropyl]-[2-[[2-hydroxy-3-(2,2,3-trifluoropropoxy)propyl]-dimethylazaniumyl]ethyl]-dimethylazanium
SMILESCC(F)(F)C(F)(F)C(F)(F)COCC(O)C[N+](C)(C)CC[N+](C)(C)CC(O)COCC(F)(F)CF
InChIInChI=1S/C20H37F9N2O4/c1-17(22,23)20(28,29)19(26,27)14-35-11-16(33)9-31(4,5)7-6-30(2,3)8-15(32)10-34-13-18(24,25)12-21/h15-16,32-33H,6-14H2,1-5H3/q+2
InChIKeyKKPUMPDUTAYRDT-UHFFFAOYSA-N
XLogP2.42
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.51
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [3-(2,2,3,3,4,4-hexafluoropentoxy)-2-hydroxypropyl]-[2-[[2-hydroxy-3-(2,2,3-trifluoropropoxy)propyl]-dimethylazaniumyl]ethyl]-dimethylazanium?
The IUPAC name of [3-(2,2,3,3,4,4-hexafluoropentoxy)-2-hydroxypropyl]-[2-[[2-hydroxy-3-(2,2,3-trifluoropropoxy)propyl]-dimethylazaniumyl]ethyl]-dimethylazanium (CID 58194901) is [3-(2,2,3,3,4,4-hexafluoropentoxy)-2-hydroxypropyl]-[2-[[2-hydroxy-3-(2,2,3-trifluoropropoxy)propyl]-dimethylazaniumyl]ethyl]-dimethylazanium.
What is the SMILES notation for [3-(2,2,3,3,4,4-hexafluoropentoxy)-2-hydroxypropyl]-[2-[[2-hydroxy-3-(2,2,3-trifluoropropoxy)propyl]-dimethylazaniumyl]ethyl]-dimethylazanium?
The canonical SMILES for [3-(2,2,3,3,4,4-hexafluoropentoxy)-2-hydroxypropyl]-[2-[[2-hydroxy-3-(2,2,3-trifluoropropoxy)propyl]-dimethylazaniumyl]ethyl]-dimethylazanium is CC(F)(F)C(F)(F)C(F)(F)COCC(O)C[N+](C)(C)CC[N+](C)(C)CC(O)COCC(F)(F)CF.
What is the InChIKey of [3-(2,2,3,3,4,4-hexafluoropentoxy)-2-hydroxypropyl]-[2-[[2-hydroxy-3-(2,2,3-trifluoropropoxy)propyl]-dimethylazaniumyl]ethyl]-dimethylazanium?
The InChIKey is KKPUMPDUTAYRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37F9N2O4/c1-17(22,23)20(28,29)19(26,27)14-35-11-16(33)9-31(4,5)7-6-30(2,3)8-15(32)10-34-13-18(24,25)12-21/h15-16,32-33H,6-14H2,1-5H3/q+2.
What are the key properties of [3-(2,2,3,3,4,4-hexafluoropentoxy)-2-hydroxypropyl]-[2-[[2-hydroxy-3-(2,2,3-trifluoropropoxy)propyl]-dimethylazaniumyl]ethyl]-dimethylazanium?
[3-(2,2,3,3,4,4-hexafluoropentoxy)-2-hydroxypropyl]-[2-[[2-hydroxy-3-(2,2,3-trifluoropropoxy)propyl]-dimethylazaniumyl]ethyl]-dimethylazanium has a molecular weight of 540.51 g/mol, XLogP of 2.42, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2,3,3,4,4-hexafluoropentoxy)-2-hydroxypropyl]-[2-[[2-hydroxy-3-(2,2,3-trifluoropropoxy)propyl]-dimethylazaniumyl]ethyl]-dimethylazanium is sourced from PubChem (CID 58194901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).