1-(3,5-dibromophenyl)-3-ethylimidazol-3-ium bromide

C11H11Br3N2 — CID 155928130

IUPAC1-(3,5-dibromophenyl)-3-ethylimidazol-3-ium bromide
SMILESCC[n+]1ccn(-c2cc(Br)cc(Br)c2)c1.[Br-]
InChIInChI=1S/C11H11Br2N2.BrH/c1-2-14-3-4-15(8-14)11-6-9(12)5-10(13)7-11;/h3-8H,2H2,1H3;1H/q+1;/p-1
InChIKeyRYBCPPHQLHVEKU-UHFFFAOYSA-M
MW410.94 g/mol
LogP0.31
Rot. Bonds2

About 1-(3,5-dibromophenyl)-3-ethylimidazol-3-ium bromide

1-(3,5-dibromophenyl)-3-ethylimidazol-3-ium bromide (PubChem CID 155928130) has the molecular formula C11H11Br3N2 and a molecular weight of 410.94 g/mol. Its IUPAC name is 1-(3,5-dibromophenyl)-3-ethylimidazol-3-ium bromide.

Molecular Properties

Compound Name1-(3,5-dibromophenyl)-3-ethylimidazol-3-ium bromide
PubChem CID155928130
Molecular FormulaC11H11Br3N2
Molecular Weight410.94 g/mol
Exact Mass407.85
IUPAC Name1-(3,5-dibromophenyl)-3-ethylimidazol-3-ium bromide
SMILESCC[n+]1ccn(-c2cc(Br)cc(Br)c2)c1.[Br-]
InChIInChI=1S/C11H11Br2N2.BrH/c1-2-14-3-4-15(8-14)11-6-9(12)5-10(13)7-11;/h3-8H,2H2,1H3;1H/q+1;/p-1
InChIKeyRYBCPPHQLHVEKU-UHFFFAOYSA-M
XLogP0.31
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.94
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3,5-dibromophenyl)-3-ethylimidazol-3-ium bromide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dibromophenyl)-3-ethylimidazol-3-ium bromide?
The IUPAC name of 1-(3,5-dibromophenyl)-3-ethylimidazol-3-ium bromide (CID 155928130) is 1-(3,5-dibromophenyl)-3-ethylimidazol-3-ium bromide.
What is the SMILES notation for 1-(3,5-dibromophenyl)-3-ethylimidazol-3-ium bromide?
The canonical SMILES for 1-(3,5-dibromophenyl)-3-ethylimidazol-3-ium bromide is CC[n+]1ccn(-c2cc(Br)cc(Br)c2)c1.[Br-].
What is the InChIKey of 1-(3,5-dibromophenyl)-3-ethylimidazol-3-ium bromide?
The InChIKey is RYBCPPHQLHVEKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11Br2N2.BrH/c1-2-14-3-4-15(8-14)11-6-9(12)5-10(13)7-11;/h3-8H,2H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(3,5-dibromophenyl)-3-ethylimidazol-3-ium bromide?
1-(3,5-dibromophenyl)-3-ethylimidazol-3-ium bromide has a molecular weight of 410.94 g/mol, XLogP of 0.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dibromophenyl)-3-ethylimidazol-3-ium bromide is sourced from PubChem (CID 155928130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).