europium;methane;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one;trimethyl-[(trimethylazaniumyl)methyl]azanium

C17H33EuF3N2O2S+2 — CID 161209792

IUPACeuropium;methane;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one;trimethyl-[(trimethylazaniumyl)methyl]azanium
SMILESC.C.C[N+](C)(C)C[N+](C)(C)C.O=C(C=C(O)C(F)(F)F)c1cccs1.[Eu]
InChIInChI=1S/C8H5F3O2S.C7H20N2.2CH4.Eu/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;1-8(2,3)7-9(4,5)6;;;/h1-4,13H;7H2,1-6H3;2*1H4;/q;+2;;;
InChIKeyAXHUVNPNBHZVKV-UHFFFAOYSA-N
MW538.49 g/mol
LogP4.56
Rot. Bonds4

About europium;methane;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one;trimethyl-[(trimethylazaniumyl)methyl]azanium

europium;methane;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one;trimethyl-[(trimethylazaniumyl)methyl]azanium (PubChem CID 161209792) has the molecular formula C17H33EuF3N2O2S+2 and a molecular weight of 538.49 g/mol. Its IUPAC name is europium;methane;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one;trimethyl-[(trimethylazaniumyl)methyl]azanium.

Molecular Properties

Compound Nameeuropium;methane;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one;trimethyl-[(trimethylazaniumyl)methyl]azanium
PubChem CID161209792
Molecular FormulaC17H33EuF3N2O2S+2
Molecular Weight538.49 g/mol
Exact Mass539.14
IUPAC Nameeuropium;methane;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one;trimethyl-[(trimethylazaniumyl)methyl]azanium
SMILESC.C.C[N+](C)(C)C[N+](C)(C)C.O=C(C=C(O)C(F)(F)F)c1cccs1.[Eu]
InChIInChI=1S/C8H5F3O2S.C7H20N2.2CH4.Eu/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;1-8(2,3)7-9(4,5)6;;;/h1-4,13H;7H2,1-6H3;2*1H4;/q;+2;;;
InChIKeyAXHUVNPNBHZVKV-UHFFFAOYSA-N
XLogP4.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.49
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N,N,N',N'-tetramethylethane-1,2-diamine;bis((E)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one);zinc
CID 172913454
N,N,N',N'-tetramethylethane-1,2-diamine;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one;(E)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one;zinc
CID 178186212
bis(diphenylphosphorylbenzene);europium;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one
CID 176775929
(Z)-4,4,4-trifluoro-3-phenyl-1-thiophen-2-ylbut-2-en-1-one
CID 7124332
4,4,4-trifluoro-3-thiophen-2-ylbut-2-enoic acid
CID 57367558
(Z)-3-amino-1-thiophen-2-ylbut-2-en-1-one
CID 59145780
3-acetyl-1-thiophen-2-ylpent-2-ene-1,4-dione
CID 178078508
(Z)-3-chloro-4,4-dimethyl-1-thiophen-2-ylpent-2-en-1-one
CID 154635046
N,N,N',N'-tetramethylethane-1,2-diamine;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one);zinc
CID 171369823
2-chloro-N'-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-yl)benzohydrazide
CID 3302598
2-oxo-2-thiophen-2-ylacetaldehyde
CID 5272214
(E)-1-thiophen-2-ylbut-2-en-1-one
CID 5385859

Frequently Asked Questions

What is the IUPAC name of europium;methane;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one;trimethyl-[(trimethylazaniumyl)methyl]azanium?
The IUPAC name of europium;methane;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one;trimethyl-[(trimethylazaniumyl)methyl]azanium (CID 161209792) is europium;methane;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one;trimethyl-[(trimethylazaniumyl)methyl]azanium.
What is the SMILES notation for europium;methane;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one;trimethyl-[(trimethylazaniumyl)methyl]azanium?
The canonical SMILES for europium;methane;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one;trimethyl-[(trimethylazaniumyl)methyl]azanium is C.C.C[N+](C)(C)C[N+](C)(C)C.O=C(C=C(O)C(F)(F)F)c1cccs1.[Eu].
What is the InChIKey of europium;methane;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one;trimethyl-[(trimethylazaniumyl)methyl]azanium?
The InChIKey is AXHUVNPNBHZVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O2S.C7H20N2.2CH4.Eu/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;1-8(2,3)7-9(4,5)6;;;/h1-4,13H;7H2,1-6H3;2*1H4;/q;+2;;;.
What are the key properties of europium;methane;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one;trimethyl-[(trimethylazaniumyl)methyl]azanium?
europium;methane;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one;trimethyl-[(trimethylazaniumyl)methyl]azanium has a molecular weight of 538.49 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for europium;methane;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one;trimethyl-[(trimethylazaniumyl)methyl]azanium is sourced from PubChem (CID 161209792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).