[4-(dimethylamino)-1-ethoxy-4-oxobutylidene]-dimethylazanium tetrafluoroborate

C10H21BF4N2O2 — CID 134897889

IUPAC[4-(dimethylamino)-1-ethoxy-4-oxobutylidene]-dimethylazanium tetrafluoroborate
SMILESCCOC(CCC(=O)N(C)C)=[N+](C)C.F[B-](F)(F)F
InChIInChI=1S/C10H21N2O2.BF4/c1-6-14-10(12(4)5)8-7-9(13)11(2)3;2-1(3,4)5/h6-8H2,1-5H3;/q+1;-1
InChIKeyQZBMXZKBZTXFCG-UHFFFAOYSA-N
MW288.09 g/mol
LogP1.86
Rot. Bonds4

About [4-(dimethylamino)-1-ethoxy-4-oxobutylidene]-dimethylazanium tetrafluoroborate

[4-(dimethylamino)-1-ethoxy-4-oxobutylidene]-dimethylazanium tetrafluoroborate (PubChem CID 134897889) has the molecular formula C10H21BF4N2O2 and a molecular weight of 288.09 g/mol. Its IUPAC name is [4-(dimethylamino)-1-ethoxy-4-oxobutylidene]-dimethylazanium tetrafluoroborate.

Molecular Properties

Compound Name[4-(dimethylamino)-1-ethoxy-4-oxobutylidene]-dimethylazanium tetrafluoroborate
PubChem CID134897889
Molecular FormulaC10H21BF4N2O2
Molecular Weight288.09 g/mol
Exact Mass288.16
IUPAC Name[4-(dimethylamino)-1-ethoxy-4-oxobutylidene]-dimethylazanium tetrafluoroborate
SMILESCCOC(CCC(=O)N(C)C)=[N+](C)C.F[B-](F)(F)F
InChIInChI=1S/C10H21N2O2.BF4/c1-6-14-10(12(4)5)8-7-9(13)11(2)3;2-1(3,4)5/h6-8H2,1-5H3;/q+1;-1
InChIKeyQZBMXZKBZTXFCG-UHFFFAOYSA-N
XLogP1.86
TPSA32.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.09
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[4-(dimethylamino)-1-ethoxy-4-oxobutylidene]-dimethylazanium
CID 134897890
N,N-dimethylbutanamide;hydrochloride
CID 87498306
[dimethylamino(ethoxy)methylidene]-dimethylazanium iodide
CID 87764274
N,N,5-trimethyl-4-oxoheptanamide
CID 88975124
chloromethyl 4-(dimethylamino)-4-oxobutanoate
CID 19735984
diethyl carbonate;N,N-dimethylmethanamine
CID 88502244
3-methoxy-N,N-dimethylpropanamide
CID 159478663
3-[2-[2-[2-[3-(dimethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-N,N-dimethylpropanamide
CID 71364213
3-(2-amino-2-methylpropoxy)-N,N-dimethylpropanamide
CID 64537384
[3-(dimethylamino)-3-oxopropyl] 2-methylpropanoate
CID 134364570
ethyl N-[2-(dimethylamino)-2-oxoethyl]carbamate
CID 60652344
3-(2-aminoethylamino)-N,N-dimethylpropanamide
CID 62141656

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)-1-ethoxy-4-oxobutylidene]-dimethylazanium tetrafluoroborate?
The IUPAC name of [4-(dimethylamino)-1-ethoxy-4-oxobutylidene]-dimethylazanium tetrafluoroborate (CID 134897889) is [4-(dimethylamino)-1-ethoxy-4-oxobutylidene]-dimethylazanium tetrafluoroborate.
What is the SMILES notation for [4-(dimethylamino)-1-ethoxy-4-oxobutylidene]-dimethylazanium tetrafluoroborate?
The canonical SMILES for [4-(dimethylamino)-1-ethoxy-4-oxobutylidene]-dimethylazanium tetrafluoroborate is CCOC(CCC(=O)N(C)C)=[N+](C)C.F[B-](F)(F)F.
What is the InChIKey of [4-(dimethylamino)-1-ethoxy-4-oxobutylidene]-dimethylazanium tetrafluoroborate?
The InChIKey is QZBMXZKBZTXFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N2O2.BF4/c1-6-14-10(12(4)5)8-7-9(13)11(2)3;2-1(3,4)5/h6-8H2,1-5H3;/q+1;-1.
What are the key properties of [4-(dimethylamino)-1-ethoxy-4-oxobutylidene]-dimethylazanium tetrafluoroborate?
[4-(dimethylamino)-1-ethoxy-4-oxobutylidene]-dimethylazanium tetrafluoroborate has a molecular weight of 288.09 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)-1-ethoxy-4-oxobutylidene]-dimethylazanium tetrafluoroborate is sourced from PubChem (CID 134897889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).