[(E)-4-bromobut-2-enyl]-triethylazanium

C10H21BrN+ — CID 14268290

IUPAC[(E)-4-bromobut-2-enyl]-triethylazanium
SMILESCC[N+](CC)(CC)C/C=C/CBr
InChIInChI=1S/C10H21BrN/c1-4-12(5-2,6-3)10-8-7-9-11/h7-8H,4-6,9-10H2,1-3H3/q+1/b8-7+
InChIKeyPWKMROONAAAYOT-BQYQJAHWSA-N
MW235.19 g/mol
LogP2.81
Rot. Bonds6

About [(E)-4-bromobut-2-enyl]-triethylazanium

[(E)-4-bromobut-2-enyl]-triethylazanium (PubChem CID 14268290) has the molecular formula C10H21BrN+ and a molecular weight of 235.19 g/mol. Its IUPAC name is [(E)-4-bromobut-2-enyl]-triethylazanium.

Molecular Properties

Compound Name[(E)-4-bromobut-2-enyl]-triethylazanium
PubChem CID14268290
Molecular FormulaC10H21BrN+
Molecular Weight235.19 g/mol
Exact Mass234.09
IUPAC Name[(E)-4-bromobut-2-enyl]-triethylazanium
SMILESCC[N+](CC)(CC)C/C=C/CBr
InChIInChI=1S/C10H21BrN/c1-4-12(5-2,6-3)10-8-7-9-11/h7-8H,4-6,9-10H2,1-3H3/q+1/b8-7+
InChIKeyPWKMROONAAAYOT-BQYQJAHWSA-N
XLogP2.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-bromobut-2-enyl]-triethylazanium?
The IUPAC name of [(E)-4-bromobut-2-enyl]-triethylazanium (CID 14268290) is [(E)-4-bromobut-2-enyl]-triethylazanium.
What is the SMILES notation for [(E)-4-bromobut-2-enyl]-triethylazanium?
The canonical SMILES for [(E)-4-bromobut-2-enyl]-triethylazanium is CC[N+](CC)(CC)C/C=C/CBr.
What is the InChIKey of [(E)-4-bromobut-2-enyl]-triethylazanium?
The InChIKey is PWKMROONAAAYOT-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H21BrN/c1-4-12(5-2,6-3)10-8-7-9-11/h7-8H,4-6,9-10H2,1-3H3/q+1/b8-7+.
What are the key properties of [(E)-4-bromobut-2-enyl]-triethylazanium?
[(E)-4-bromobut-2-enyl]-triethylazanium has a molecular weight of 235.19 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-bromobut-2-enyl]-triethylazanium is sourced from PubChem (CID 14268290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).