[(Z)-3-(diethylamino)-2-(2,2,3,3,4,4,5,5-octafluoropentoxy)prop-2-enylidene]-diethylazanium

C16H25F8N2O+ — CID 102331602

IUPAC[(Z)-3-(diethylamino)-2-(2,2,3,3,4,4,5,5-octafluoropentoxy)prop-2-enylidene]-diethylazanium
SMILESCCN(/C=C(/C=[N+](CC)CC)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC
InChIInChI=1S/C16H25F8N2O/c1-5-25(6-2)9-12(10-26(7-3)8-4)27-11-14(19,20)16(23,24)15(21,22)13(17)18/h9-10,13H,5-8,11H2,1-4H3/q+1
InChIKeyNNIALKCFXFCEKT-UHFFFAOYSA-N
MW413.37 g/mol
LogP4.48
Rot. Bonds12

About [(Z)-3-(diethylamino)-2-(2,2,3,3,4,4,5,5-octafluoropentoxy)prop-2-enylidene]-diethylazanium

[(Z)-3-(diethylamino)-2-(2,2,3,3,4,4,5,5-octafluoropentoxy)prop-2-enylidene]-diethylazanium (PubChem CID 102331602) has the molecular formula C16H25F8N2O+ and a molecular weight of 413.37 g/mol. Its IUPAC name is [(Z)-3-(diethylamino)-2-(2,2,3,3,4,4,5,5-octafluoropentoxy)prop-2-enylidene]-diethylazanium.

Molecular Properties

Compound Name[(Z)-3-(diethylamino)-2-(2,2,3,3,4,4,5,5-octafluoropentoxy)prop-2-enylidene]-diethylazanium
PubChem CID102331602
Molecular FormulaC16H25F8N2O+
Molecular Weight413.37 g/mol
Exact Mass413.18
IUPAC Name[(Z)-3-(diethylamino)-2-(2,2,3,3,4,4,5,5-octafluoropentoxy)prop-2-enylidene]-diethylazanium
SMILESCCN(/C=C(/C=[N+](CC)CC)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC
InChIInChI=1S/C16H25F8N2O/c1-5-25(6-2)9-12(10-26(7-3)8-4)27-11-14(19,20)16(23,24)15(21,22)13(17)18/h9-10,13H,5-8,11H2,1-4H3/q+1
InChIKeyNNIALKCFXFCEKT-UHFFFAOYSA-N
XLogP4.48
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(diethylamino)-2-(2,2,3,3,4,4,5,5-octafluoropentoxy)prop-2-enylidene]-diethylazanium?
The IUPAC name of [(Z)-3-(diethylamino)-2-(2,2,3,3,4,4,5,5-octafluoropentoxy)prop-2-enylidene]-diethylazanium (CID 102331602) is [(Z)-3-(diethylamino)-2-(2,2,3,3,4,4,5,5-octafluoropentoxy)prop-2-enylidene]-diethylazanium.
What is the SMILES notation for [(Z)-3-(diethylamino)-2-(2,2,3,3,4,4,5,5-octafluoropentoxy)prop-2-enylidene]-diethylazanium?
The canonical SMILES for [(Z)-3-(diethylamino)-2-(2,2,3,3,4,4,5,5-octafluoropentoxy)prop-2-enylidene]-diethylazanium is CCN(/C=C(/C=[N+](CC)CC)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC.
What is the InChIKey of [(Z)-3-(diethylamino)-2-(2,2,3,3,4,4,5,5-octafluoropentoxy)prop-2-enylidene]-diethylazanium?
The InChIKey is NNIALKCFXFCEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F8N2O/c1-5-25(6-2)9-12(10-26(7-3)8-4)27-11-14(19,20)16(23,24)15(21,22)13(17)18/h9-10,13H,5-8,11H2,1-4H3/q+1.
What are the key properties of [(Z)-3-(diethylamino)-2-(2,2,3,3,4,4,5,5-octafluoropentoxy)prop-2-enylidene]-diethylazanium?
[(Z)-3-(diethylamino)-2-(2,2,3,3,4,4,5,5-octafluoropentoxy)prop-2-enylidene]-diethylazanium has a molecular weight of 413.37 g/mol, XLogP of 4.48, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(diethylamino)-2-(2,2,3,3,4,4,5,5-octafluoropentoxy)prop-2-enylidene]-diethylazanium is sourced from PubChem (CID 102331602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).