[(E)-3-(diethylamino)-1,3-diethoxyprop-2-enylidene]-diethylazanium tetrafluoroborate

C15H31BF4N2O2 — CID 134873214

IUPAC[(E)-3-(diethylamino)-1,3-diethoxyprop-2-enylidene]-diethylazanium tetrafluoroborate
SMILESCCOC(/C=C(/OCC)N(CC)CC)=[N+](CC)CC.F[B-](F)(F)F
InChIInChI=1S/C15H31N2O2.BF4/c1-7-16(8-2)14(18-11-5)13-15(19-12-6)17(9-3)10-4;2-1(3,4)5/h13H,7-12H2,1-6H3;/q+1;-1
InChIKeyXWBWADHKRONJHW-UHFFFAOYSA-N
MW358.23 g/mol
LogP3.99
Rot. Bonds9

About [(E)-3-(diethylamino)-1,3-diethoxyprop-2-enylidene]-diethylazanium tetrafluoroborate

[(E)-3-(diethylamino)-1,3-diethoxyprop-2-enylidene]-diethylazanium tetrafluoroborate (PubChem CID 134873214) has the molecular formula C15H31BF4N2O2 and a molecular weight of 358.23 g/mol. Its IUPAC name is [(E)-3-(diethylamino)-1,3-diethoxyprop-2-enylidene]-diethylazanium tetrafluoroborate.

Molecular Properties

Compound Name[(E)-3-(diethylamino)-1,3-diethoxyprop-2-enylidene]-diethylazanium tetrafluoroborate
PubChem CID134873214
Molecular FormulaC15H31BF4N2O2
Molecular Weight358.23 g/mol
Exact Mass358.24
IUPAC Name[(E)-3-(diethylamino)-1,3-diethoxyprop-2-enylidene]-diethylazanium tetrafluoroborate
SMILESCCOC(/C=C(/OCC)N(CC)CC)=[N+](CC)CC.F[B-](F)(F)F
InChIInChI=1S/C15H31N2O2.BF4/c1-7-16(8-2)14(18-11-5)13-15(19-12-6)17(9-3)10-4;2-1(3,4)5/h13H,7-12H2,1-6H3;/q+1;-1
InChIKeyXWBWADHKRONJHW-UHFFFAOYSA-N
XLogP3.99
TPSA24.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(E)-3-(diethylamino)-1,3-diethoxyprop-2-enylidene]-diethylazanium tetrafluoroborate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-4-(diethylamino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 124647789
ethyl (Z)-3-(dimethylamino)-3-ethoxyprop-2-enoate
CID 5364113
bis(bis(diethylamino)methylidene-diethylazanium);guanidine;dichloride
CID 161367354
(E)-1-(dimethylamino)-1-ethoxy-4,4,6-trimethylhept-1-ene-3,5-dione
CID 134921708
ethyl (Z)-4-(diethylamino)-2-hydroxy-4-oxobut-2-enoate
CID 138572235
N,N-diethyl-3-fluoro-4-hydroxy-3-(hydroxymethyl)butanamide
CID 122239622
ethyl N-[2-[ethoxycarbonyl(ethyl)amino]ethyl]-N-ethylcarbamate
CID 11777393
ethyl N-[2-(diethylamino)-2-oxoethyl]-N-methylcarbamate
CID 60652110
ethyl 2-[2-bromopropanoyl(ethyl)amino]acetate
CID 107905016
ethyl (Z)-3-(diethylcarbamoyloxy)but-2-enoate
CID 102313670
ethyl 2-(diethylcarbamoylamino)acetate
CID 43385178
methyl 4-(diethylamino)-2-methyl-4-oxobutanoate
CID 66561990

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(diethylamino)-1,3-diethoxyprop-2-enylidene]-diethylazanium tetrafluoroborate?
The IUPAC name of [(E)-3-(diethylamino)-1,3-diethoxyprop-2-enylidene]-diethylazanium tetrafluoroborate (CID 134873214) is [(E)-3-(diethylamino)-1,3-diethoxyprop-2-enylidene]-diethylazanium tetrafluoroborate.
What is the SMILES notation for [(E)-3-(diethylamino)-1,3-diethoxyprop-2-enylidene]-diethylazanium tetrafluoroborate?
The canonical SMILES for [(E)-3-(diethylamino)-1,3-diethoxyprop-2-enylidene]-diethylazanium tetrafluoroborate is CCOC(/C=C(/OCC)N(CC)CC)=[N+](CC)CC.F[B-](F)(F)F.
What is the InChIKey of [(E)-3-(diethylamino)-1,3-diethoxyprop-2-enylidene]-diethylazanium tetrafluoroborate?
The InChIKey is XWBWADHKRONJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N2O2.BF4/c1-7-16(8-2)14(18-11-5)13-15(19-12-6)17(9-3)10-4;2-1(3,4)5/h13H,7-12H2,1-6H3;/q+1;-1.
What are the key properties of [(E)-3-(diethylamino)-1,3-diethoxyprop-2-enylidene]-diethylazanium tetrafluoroborate?
[(E)-3-(diethylamino)-1,3-diethoxyprop-2-enylidene]-diethylazanium tetrafluoroborate has a molecular weight of 358.23 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(diethylamino)-1,3-diethoxyprop-2-enylidene]-diethylazanium tetrafluoroborate is sourced from PubChem (CID 134873214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).