2-[3-[2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2-methylphenyl)acetamide;chloride;hydrate

C27H27Cl4N3O3 — CID 88823729

About 2-[3-[2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2-methylphenyl)acetamide;chloride;hydrate

2-[3-[2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2-methylphenyl)acetamide;chloride;hydrate (PubChem CID 88823729) has the molecular formula C27H27Cl4N3O3 and a molecular weight of 583.34 g/mol. Its IUPAC name is 2-[3-[2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2-methylphenyl)acetamide;chloride;hydrate.

Molecular Properties

• Compound Name: 2-[3-[2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2-methylphenyl)acetamide;chloride;hydrate
• PubChem CID: 88823729
• Molecular Formula: C27H27Cl4N3O3
• Molecular Weight: 583.34 g/mol
• Exact Mass: 581.08
• IUPAC Name: 2-[3-[2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2-methylphenyl)acetamide;chloride;hydrate
• SMILES: Cc1ccccc1NC(=O)C[n+]1ccn(CC(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2)c1.O.[Cl-]
• InChI: InChI=1S/C27H24Cl3N3O2.ClH.H2O/c1-19-4-2-3-5-25(19)31-27(34)16-33-13-12-32(18-33)15-26(20-6-9-22(28)10-7-20)35-17-21-8-11-23(29)14-24(21)30;;/h2-14,18,26H,15-17H2,1H3;1H;1H2
• InChIKey: JLWCGZYYRCQBRS-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 78.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.34
LogP ≤ 5	2.82
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-[3-[2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2-methylphenyl)acetamide;chloride;hydrate?

The IUPAC name of 2-[3-[2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2-methylphenyl)acetamide;chloride;hydrate (CID 88823729) is 2-[3-[2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2-methylphenyl)acetamide;chloride;hydrate.

What is the SMILES notation for 2-[3-[2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2-methylphenyl)acetamide;chloride;hydrate?

The canonical SMILES for 2-[3-[2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2-methylphenyl)acetamide;chloride;hydrate is Cc1ccccc1NC(=O)C[n+]1ccn(CC(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2)c1.O.[Cl-].

What is the InChIKey of 2-[3-[2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2-methylphenyl)acetamide;chloride;hydrate?

The InChIKey is JLWCGZYYRCQBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl3N3O2.ClH.H2O/c1-19-4-2-3-5-25(19)31-27(34)16-33-13-12-32(18-33)15-26(20-6-9-22(28)10-7-20)35-17-21-8-11-23(29)14-24(21)30;;/h2-14,18,26H,15-17H2,1H3;1H;1H2.

What are the key properties of 2-[3-[2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2-methylphenyl)acetamide;chloride;hydrate?

2-[3-[2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2-methylphenyl)acetamide;chloride;hydrate has a molecular weight of 583.34 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2-methylphenyl)acetamide;chloride;hydrate is sourced from PubChem (CID 88823729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).