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

C24H20Cl2N3O+ — CID 3604583

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

2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(3,4-dichlorophenyl)ethanone (PubChem CID 3604583) has the molecular formula C24H20Cl2N3O+ and a molecular weight of 437.35 g/mol. Its IUPAC name is 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(3,4-dichlorophenyl)ethanone.

Molecular Properties

• Compound Name: 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(3,4-dichlorophenyl)ethanone
• PubChem CID: 3604583
• Molecular Formula: C24H20Cl2N3O+
• Molecular Weight: 437.35 g/mol
• Exact Mass: 436.10
• IUPAC Name: 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(3,4-dichlorophenyl)ethanone
• SMILES: Cn1c(-c2ccc(-c3ccccc3)cc2)c[n+](CC(=O)c2ccc(Cl)c(Cl)c2)c1N
• InChI: InChI=1S/C24H19Cl2N3O/c1-28-22(18-9-7-17(8-10-18)16-5-3-2-4-6-16)14-29(24(28)27)15-23(30)19-11-12-20(25)21(26)13-19/h2-14,27H,15H2,1H3/p+1
• InChIKey: TXDHMULPTPUGDK-UHFFFAOYSA-O
• XLogP: 5.42
• 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	437.35
LogP ≤ 5	5.42
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-(3,4-dichlorophenyl)ethanone?

The IUPAC name of 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(3,4-dichlorophenyl)ethanone (CID 3604583) is 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(3,4-dichlorophenyl)ethanone.

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

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

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

The InChIKey is TXDHMULPTPUGDK-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H19Cl2N3O/c1-28-22(18-9-7-17(8-10-18)16-5-3-2-4-6-16)14-29(24(28)27)15-23(30)19-11-12-20(25)21(26)13-19/h2-14,27H,15H2,1H3/p+1.

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

2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(3,4-dichlorophenyl)ethanone has a molecular weight of 437.35 g/mol, XLogP of 5.42, 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-(3,4-dichlorophenyl)ethanone is sourced from PubChem (CID 3604583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).