2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone bromide

C24H21Br2N3O — CID 163327645

About 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone bromide

2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone bromide (PubChem CID 163327645) has the molecular formula C24H21Br2N3O and a molecular weight of 527.26 g/mol. Its IUPAC name is 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone bromide.

Molecular Properties

• Compound Name: 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone bromide
• PubChem CID: 163327645
• Molecular Formula: C24H21Br2N3O
• Molecular Weight: 527.26 g/mol
• Exact Mass: 525.01
• IUPAC Name: 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone bromide
• SMILES: Cn1c(-c2ccc(-c3ccccc3)cc2)c[n+](CC(=O)c2cccc(Br)c2)c1N.[Br-]
• InChI: InChI=1S/C24H20BrN3O.BrH/c1-27-22(19-12-10-18(11-13-19)17-6-3-2-4-7-17)15-28(24(27)26)16-23(29)20-8-5-9-21(25)14-20;/h2-15,26H,16H2,1H3;1H
• InChIKey: QJCZNNUJEABXLB-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 51.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.26
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone bromide?

The IUPAC name of 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone bromide (CID 163327645) is 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone bromide.

What is the SMILES notation for 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone bromide?

The canonical SMILES for 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone bromide is Cn1c(-c2ccc(-c3ccccc3)cc2)c[n+](CC(=O)c2cccc(Br)c2)c1N.[Br-].

What is the InChIKey of 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone bromide?

The InChIKey is QJCZNNUJEABXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O.BrH/c1-27-22(19-12-10-18(11-13-19)17-6-3-2-4-7-17)15-28(24(27)26)16-23(29)20-8-5-9-21(25)14-20;/h2-15,26H,16H2,1H3;1H.

What are the key properties of 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone bromide?

2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone bromide has a molecular weight of 527.26 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone bromide is sourced from PubChem (CID 163327645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).