2-(4-bromophenyl)-3-heptyl-1H-imidazol-3-ium

C16H22BrN2+ — CID 68631413

IUPAC2-(4-bromophenyl)-3-heptyl-1H-imidazol-3-ium
SMILESCCCCCCC[n+]1cc[nH]c1-c1ccc(Br)cc1
InChIInChI=1S/C16H21BrN2/c1-2-3-4-5-6-12-19-13-11-18-16(19)14-7-9-15(17)10-8-14/h7-11,13H,2-6,12H2,1H3/p+1
InChIKeyDBBWMIZUJGMCLH-UHFFFAOYSA-O
MW322.27 g/mol
LogP4.70
Rot. Bonds7

About 2-(4-bromophenyl)-3-heptyl-1H-imidazol-3-ium

2-(4-bromophenyl)-3-heptyl-1H-imidazol-3-ium (PubChem CID 68631413) has the molecular formula C16H22BrN2+ and a molecular weight of 322.27 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-heptyl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-heptyl-1H-imidazol-3-ium
PubChem CID68631413
Molecular FormulaC16H22BrN2+
Molecular Weight322.27 g/mol
Exact Mass321.10
IUPAC Name2-(4-bromophenyl)-3-heptyl-1H-imidazol-3-ium
SMILESCCCCCCC[n+]1cc[nH]c1-c1ccc(Br)cc1
InChIInChI=1S/C16H21BrN2/c1-2-3-4-5-6-12-19-13-11-18-16(19)14-7-9-15(17)10-8-14/h7-11,13H,2-6,12H2,1H3/p+1
InChIKeyDBBWMIZUJGMCLH-UHFFFAOYSA-O
XLogP4.70
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-(4-bromophenyl)-3-heptyl-1H-imidazol-3-ium 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

3-butyl-2-(4-ethoxyphenyl)-1H-imidazol-3-ium
CID 68630279
3-butyl-2-phenyl-1H-imidazol-3-ium acetate
CID 161168434
bis(3-dodecyl-2-methyl-1H-imidazol-3-ium) dibromide
CID 67713981
2-heptadecyl-3-octadecyl-1H-imidazol-3-ium
CID 137364034
2,6-bis(3-butyl-1H-imidazol-3-ium-2-yl)pyridine
CID 68719517
2,6-bis(3-butyl-1H-imidazol-3-ium-2-yl)pyridine dichloride
CID 68719516
3-ethyl-2-phenyl-1H-imidazol-3-ium
CID 15865415
3-octyl-2-(2,2,2-trifluoroethyl)-1H-imidazol-3-ium
CID 69095147
3-(3-hexyl-1H-imidazol-3-ium-2-yl)propan-1-amine
CID 165177868
2-bromo-1-docosylpyridin-1-ium
CID 174958496
2-bromo-1-octadecylpyridin-1-ium
CID 159905409
fluoro-dioxido-oxo-λ5-phosphane;bis(3-hexyl-2-methyl-1H-imidazol-3-ium)
CID 157305144

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-heptyl-1H-imidazol-3-ium?
The IUPAC name of 2-(4-bromophenyl)-3-heptyl-1H-imidazol-3-ium (CID 68631413) is 2-(4-bromophenyl)-3-heptyl-1H-imidazol-3-ium.
What is the SMILES notation for 2-(4-bromophenyl)-3-heptyl-1H-imidazol-3-ium?
The canonical SMILES for 2-(4-bromophenyl)-3-heptyl-1H-imidazol-3-ium is CCCCCCC[n+]1cc[nH]c1-c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-3-heptyl-1H-imidazol-3-ium?
The InChIKey is DBBWMIZUJGMCLH-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21BrN2/c1-2-3-4-5-6-12-19-13-11-18-16(19)14-7-9-15(17)10-8-14/h7-11,13H,2-6,12H2,1H3/p+1.
What are the key properties of 2-(4-bromophenyl)-3-heptyl-1H-imidazol-3-ium?
2-(4-bromophenyl)-3-heptyl-1H-imidazol-3-ium has a molecular weight of 322.27 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-heptyl-1H-imidazol-3-ium is sourced from PubChem (CID 68631413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).