1-[(4-chlorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium;1-[(4-fluorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium;2-methyl-1-[(4-methylphenyl)methyl]-3-propylimidazol-1-ium;2-methyl-1-[(4-phenylphenyl)methyl]-3-propylimidazol-1-ium;2-methyl-1-propyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-3-ium;pentabromide

C78H98Br5ClF4N10 — CID 159154941

About 1-[(4-chlorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium;1-[(4-fluorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium;2-methyl-1-[(4-methylphenyl)methyl]-3-propylimidazol-1-ium;2-methyl-1-[(4-phenylphenyl)methyl]-3-propylimidazol-1-ium;2-methyl-1-propyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-3-ium;pentabromide

1-[(4-chlorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium;1-[(4-fluorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium;2-methyl-1-[(4-methylphenyl)methyl]-3-propylimidazol-1-ium;2-methyl-1-[(4-phenylphenyl)methyl]-3-propylimidazol-1-ium;2-methyl-1-propyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-3-ium;pentabromide (PubChem CID 159154941) has the molecular formula C78H98Br5ClF4N10 and a molecular weight of 1686.68 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium;1-[(4-fluorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium;2-methyl-1-[(4-methylphenyl)methyl]-3-propylimidazol-1-ium;2-methyl-1-[(4-phenylphenyl)methyl]-3-propylimidazol-1-ium;2-methyl-1-propyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-3-ium;pentabromide.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium;1-[(4-fluorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium;2-methyl-1-[(4-methylphenyl)methyl]-3-propylimidazol-1-ium;2-methyl-1-[(4-phenylphenyl)methyl]-3-propylimidazol-1-ium;2-methyl-1-propyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-3-ium;pentabromide
• PubChem CID: 159154941
• Molecular Formula: C78H98Br5ClF4N10
• Molecular Weight: 1686.68 g/mol
• Exact Mass: 1680.35
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium;1-[(4-fluorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium;2-methyl-1-[(4-methylphenyl)methyl]-3-propylimidazol-1-ium;2-methyl-1-[(4-phenylphenyl)methyl]-3-propylimidazol-1-ium;2-methyl-1-propyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-3-ium;pentabromide
• SMILES: CCCn1cc[n+](Cc2ccc(-c3ccccc3)cc2)c1C.CCCn1cc[n+](Cc2ccc(C(F)(F)F)cc2)c1C.CCCn1cc[n+](Cc2ccc(C)cc2)c1C.CCCn1cc[n+](Cc2ccc(Cl)cc2)c1C.CCCn1cc[n+](Cc2ccc(F)cc2)c1C.[Br-].[Br-].[Br-].[Br-].[Br-]
• InChI: InChI=1S/C20H23N2.C15H18F3N2.C15H21N2.C14H18ClN2.C14H18FN2.5BrH/c1-3-13-21-14-15-22(17(21)2)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19;1-3-8-19-9-10-20(12(19)2)11-13-4-6-14(7-5-13)15(16,17)18;1-4-9-16-10-11-17(14(16)3)12-15-7-5-13(2)6-8-15;2*1-3-8-16-9-10-17(12(16)2)11-13-4-6-14(15)7-5-13;;;;;/h4-12,14-15H,3,13,16H2,1-2H3;4-7,9-10H,3,8,11H2,1-2H3;5-8,10-11H,4,9,12H2,1-3H3;2*4-7,9-10H,3,8,11H2,1-2H3;5*1H/q5*+1;;;;;/p-5
• InChIKey: XAMSHOVZUYYXPG-UHFFFAOYSA-I
• XLogP: 1.52
• TPSA: 44.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1686.68
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium;1-[(4-fluorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium;2-methyl-1-[(4-methylphenyl)methyl]-3-propylimidazol-1-ium;2-methyl-1-[(4-phenylphenyl)methyl]-3-propylimidazol-1-ium;2-methyl-1-propyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-3-ium;pentabromide?

The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium;1-[(4-fluorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium;2-methyl-1-[(4-methylphenyl)methyl]-3-propylimidazol-1-ium;2-methyl-1-[(4-phenylphenyl)methyl]-3-propylimidazol-1-ium;2-methyl-1-propyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-3-ium;pentabromide (CID 159154941) is 1-[(4-chlorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium;1-[(4-fluorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium;2-methyl-1-[(4-methylphenyl)methyl]-3-propylimidazol-1-ium;2-methyl-1-[(4-phenylphenyl)methyl]-3-propylimidazol-1-ium;2-methyl-1-propyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-3-ium;pentabromide.

What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium;1-[(4-fluorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium;2-methyl-1-[(4-methylphenyl)methyl]-3-propylimidazol-1-ium;2-methyl-1-[(4-phenylphenyl)methyl]-3-propylimidazol-1-ium;2-methyl-1-propyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-3-ium;pentabromide?

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium;1-[(4-fluorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium;2-methyl-1-[(4-methylphenyl)methyl]-3-propylimidazol-1-ium;2-methyl-1-[(4-phenylphenyl)methyl]-3-propylimidazol-1-ium;2-methyl-1-propyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-3-ium;pentabromide is CCCn1cc[n+](Cc2ccc(-c3ccccc3)cc2)c1C.CCCn1cc[n+](Cc2ccc(C(F)(F)F)cc2)c1C.CCCn1cc[n+](Cc2ccc(C)cc2)c1C.CCCn1cc[n+](Cc2ccc(Cl)cc2)c1C.CCCn1cc[n+](Cc2ccc(F)cc2)c1C.[Br-].[Br-].[Br-].[Br-].[Br-].

What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium;1-[(4-fluorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium;2-methyl-1-[(4-methylphenyl)methyl]-3-propylimidazol-1-ium;2-methyl-1-[(4-phenylphenyl)methyl]-3-propylimidazol-1-ium;2-methyl-1-propyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-3-ium;pentabromide?

The InChIKey is XAMSHOVZUYYXPG-UHFFFAOYSA-I. The full InChI is InChI=1S/C20H23N2.C15H18F3N2.C15H21N2.C14H18ClN2.C14H18FN2.5BrH/c1-3-13-21-14-15-22(17(21)2)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19;1-3-8-19-9-10-20(12(19)2)11-13-4-6-14(7-5-13)15(16,17)18;1-4-9-16-10-11-17(14(16)3)12-15-7-5-13(2)6-8-15;2*1-3-8-16-9-10-17(12(16)2)11-13-4-6-14(15)7-5-13;;;;;/h4-12,14-15H,3,13,16H2,1-2H3;4-7,9-10H,3,8,11H2,1-2H3;5-8,10-11H,4,9,12H2,1-3H3;2*4-7,9-10H,3,8,11H2,1-2H3;5*1H/q5*+1;;;;;/p-5.

What are the key properties of 1-[(4-chlorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium;1-[(4-fluorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium;2-methyl-1-[(4-methylphenyl)methyl]-3-propylimidazol-1-ium;2-methyl-1-[(4-phenylphenyl)methyl]-3-propylimidazol-1-ium;2-methyl-1-propyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-3-ium;pentabromide?

1-[(4-chlorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium;1-[(4-fluorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium;2-methyl-1-[(4-methylphenyl)methyl]-3-propylimidazol-1-ium;2-methyl-1-[(4-phenylphenyl)methyl]-3-propylimidazol-1-ium;2-methyl-1-propyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-3-ium;pentabromide has a molecular weight of 1686.68 g/mol, XLogP of 1.52, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium;1-[(4-fluorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium;2-methyl-1-[(4-methylphenyl)methyl]-3-propylimidazol-1-ium;2-methyl-1-[(4-phenylphenyl)methyl]-3-propylimidazol-1-ium;2-methyl-1-propyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-3-ium;pentabromide is sourced from PubChem (CID 159154941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).