[(E)-2-bromo-3-chlorobut-2-enyl]-butyl-diethylazanium

C12H24BrClN+ — CID 134933483

IUPAC[(E)-2-bromo-3-chlorobut-2-enyl]-butyl-diethylazanium
SMILESCCCC[N+](CC)(CC)C/C(Br)=C(/C)Cl
InChIInChI=1S/C12H24BrClN/c1-5-8-9-15(6-2,7-3)10-12(13)11(4)14/h5-10H2,1-4H3/q+1/b12-11+
InChIKeyYDTBRLGZFGBUJT-VAWYXSNFSA-N
MW297.69 g/mol
LogP4.51
Rot. Bonds7

About [(E)-2-bromo-3-chlorobut-2-enyl]-butyl-diethylazanium

[(E)-2-bromo-3-chlorobut-2-enyl]-butyl-diethylazanium (PubChem CID 134933483) has the molecular formula C12H24BrClN+ and a molecular weight of 297.69 g/mol. Its IUPAC name is [(E)-2-bromo-3-chlorobut-2-enyl]-butyl-diethylazanium.

Molecular Properties

Compound Name[(E)-2-bromo-3-chlorobut-2-enyl]-butyl-diethylazanium
PubChem CID134933483
Molecular FormulaC12H24BrClN+
Molecular Weight297.69 g/mol
Exact Mass296.08
IUPAC Name[(E)-2-bromo-3-chlorobut-2-enyl]-butyl-diethylazanium
SMILESCCCC[N+](CC)(CC)C/C(Br)=C(/C)Cl
InChIInChI=1S/C12H24BrClN/c1-5-8-9-15(6-2,7-3)10-12(13)11(4)14/h5-10H2,1-4H3/q+1/b12-11+
InChIKeyYDTBRLGZFGBUJT-VAWYXSNFSA-N
XLogP4.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.69
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dibutyl(diethyl)azanium;titanium
CID 175271824
tributyl(hydroxymethyl)azanium
CID 59817115
[(E)-2-bromo-3-chlorobut-2-enyl]-trimethylazanium bromide
CID 134932888
dibutyl-ethyl-propylazanium hydroxide
CID 126618313
bis(butyl(triethyl)azanium);carbonate
CID 87364297
tetrabutylazanium;pentahydrate
CID 173386676
tetrabutylazanium hydroxide
CID 2723671
dodecane;tetrabutylazanium
CID 173225937
butyl(tripentyl)azanium
CID 14022644
didecyl-ethyl-octylazanium
CID 172694602
diethyl-di(icosyl)azanium
CID 14009114
diethyl(dipentyl)azanium bromide
CID 87777355

Frequently Asked Questions

What is the IUPAC name of [(E)-2-bromo-3-chlorobut-2-enyl]-butyl-diethylazanium?
The IUPAC name of [(E)-2-bromo-3-chlorobut-2-enyl]-butyl-diethylazanium (CID 134933483) is [(E)-2-bromo-3-chlorobut-2-enyl]-butyl-diethylazanium.
What is the SMILES notation for [(E)-2-bromo-3-chlorobut-2-enyl]-butyl-diethylazanium?
The canonical SMILES for [(E)-2-bromo-3-chlorobut-2-enyl]-butyl-diethylazanium is CCCC[N+](CC)(CC)C/C(Br)=C(/C)Cl.
What is the InChIKey of [(E)-2-bromo-3-chlorobut-2-enyl]-butyl-diethylazanium?
The InChIKey is YDTBRLGZFGBUJT-VAWYXSNFSA-N. The full InChI is InChI=1S/C12H24BrClN/c1-5-8-9-15(6-2,7-3)10-12(13)11(4)14/h5-10H2,1-4H3/q+1/b12-11+.
What are the key properties of [(E)-2-bromo-3-chlorobut-2-enyl]-butyl-diethylazanium?
[(E)-2-bromo-3-chlorobut-2-enyl]-butyl-diethylazanium has a molecular weight of 297.69 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-bromo-3-chlorobut-2-enyl]-butyl-diethylazanium is sourced from PubChem (CID 134933483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).