(1,4-dibromo-2-methylbut-2-enyl)-trimethylazanium bromide

C8H16Br3N — CID 71409111

IUPAC(1,4-dibromo-2-methylbut-2-enyl)-trimethylazanium bromide
SMILESCC(=CCBr)C(Br)[N+](C)(C)C.[Br-]
InChIInChI=1S/C8H16Br2N.BrH/c1-7(5-6-9)8(10)11(2,3)4;/h5,8H,6H2,1-4H3;1H/q+1;/p-1
InChIKeyOFLCRNQABFEJLD-UHFFFAOYSA-M
MW365.94 g/mol
LogP-0.24
Rot. Bonds3

About (1,4-dibromo-2-methylbut-2-enyl)-trimethylazanium bromide

(1,4-dibromo-2-methylbut-2-enyl)-trimethylazanium bromide (PubChem CID 71409111) has the molecular formula C8H16Br3N and a molecular weight of 365.94 g/mol. Its IUPAC name is (1,4-dibromo-2-methylbut-2-enyl)-trimethylazanium bromide.

Molecular Properties

Compound Name(1,4-dibromo-2-methylbut-2-enyl)-trimethylazanium bromide
PubChem CID71409111
Molecular FormulaC8H16Br3N
Molecular Weight365.94 g/mol
Exact Mass362.88
IUPAC Name(1,4-dibromo-2-methylbut-2-enyl)-trimethylazanium bromide
SMILESCC(=CCBr)C(Br)[N+](C)(C)C.[Br-]
InChIInChI=1S/C8H16Br2N.BrH/c1-7(5-6-9)8(10)11(2,3)4;/h5,8H,6H2,1-4H3;1H/q+1;/p-1
InChIKeyOFLCRNQABFEJLD-UHFFFAOYSA-M
XLogP-0.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.94
LogP ≤ 5-0.24
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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,4-dibromo-2-methylbut-2-enyl)-trimethylazanium bromide?
The IUPAC name of (1,4-dibromo-2-methylbut-2-enyl)-trimethylazanium bromide (CID 71409111) is (1,4-dibromo-2-methylbut-2-enyl)-trimethylazanium bromide.
What is the SMILES notation for (1,4-dibromo-2-methylbut-2-enyl)-trimethylazanium bromide?
The canonical SMILES for (1,4-dibromo-2-methylbut-2-enyl)-trimethylazanium bromide is CC(=CCBr)C(Br)[N+](C)(C)C.[Br-].
What is the InChIKey of (1,4-dibromo-2-methylbut-2-enyl)-trimethylazanium bromide?
The InChIKey is OFLCRNQABFEJLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16Br2N.BrH/c1-7(5-6-9)8(10)11(2,3)4;/h5,8H,6H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (1,4-dibromo-2-methylbut-2-enyl)-trimethylazanium bromide?
(1,4-dibromo-2-methylbut-2-enyl)-trimethylazanium bromide has a molecular weight of 365.94 g/mol, XLogP of -0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dibromo-2-methylbut-2-enyl)-trimethylazanium bromide is sourced from PubChem (CID 71409111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).