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

C30H26N3O+ — CID 4242965

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

2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone (PubChem CID 4242965) has the molecular formula C30H26N3O+ and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone.

Molecular Properties

• Compound Name: 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone
• PubChem CID: 4242965
• Molecular Formula: C30H26N3O+
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.21
• IUPAC Name: 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone
• SMILES: Cn1c(-c2ccc(-c3ccccc3)cc2)c[n+](CC(=O)c2ccc(-c3ccccc3)cc2)c1N
• InChI: InChI=1S/C30H25N3O/c1-32-28(26-16-12-24(13-17-26)22-8-4-2-5-9-22)20-33(30(32)31)21-29(34)27-18-14-25(15-19-27)23-10-6-3-7-11-23/h2-20,31H,21H2,1H3/p+1
• InChIKey: ODMKYDALPCAZRG-UHFFFAOYSA-O
• XLogP: 5.78
• TPSA: 51.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.56
LogP ≤ 5	5.78
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-(4-phenylphenyl)ethanone?

The IUPAC name of 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone (CID 4242965) is 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone.

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

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

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

The InChIKey is ODMKYDALPCAZRG-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H25N3O/c1-32-28(26-16-12-24(13-17-26)22-8-4-2-5-9-22)20-33(30(32)31)21-29(34)27-18-14-25(15-19-27)23-10-6-3-7-11-23/h2-20,31H,21H2,1H3/p+1.

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

2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone has a molecular weight of 444.56 g/mol, XLogP of 5.78, 6 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-(4-phenylphenyl)ethanone is sourced from PubChem (CID 4242965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).