2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2,5-dimethoxyphenyl)acetamide

C28H26Cl4N3O4+ — CID 21443443

About 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2,5-dimethoxyphenyl)acetamide

2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2,5-dimethoxyphenyl)acetamide (PubChem CID 21443443) has the molecular formula C28H26Cl4N3O4+ and a molecular weight of 610.35 g/mol. Its IUPAC name is 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2,5-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
• PubChem CID: 21443443
• Molecular Formula: C28H26Cl4N3O4+
• Molecular Weight: 610.35 g/mol
• Exact Mass: 608.07
• IUPAC Name: 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
• SMILES: COc1ccc(OC)c(NC(=O)C[n+]2ccn(CC(OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)c1
• InChI: InChI=1S/C28H25Cl4N3O4/c1-37-21-6-8-26(38-2)25(13-21)33-28(36)15-35-10-9-34(17-35)14-27(22-7-5-20(30)12-24(22)32)39-16-18-3-4-19(29)11-23(18)31/h3-13,17,27H,14-16H2,1-2H3/p+1
• InChIKey: NPJLBCCBNZIKKI-UHFFFAOYSA-O
• XLogP: 7.00
• TPSA: 65.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.35
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
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 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2,5-dimethoxyphenyl)acetamide?

The IUPAC name of 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2,5-dimethoxyphenyl)acetamide (CID 21443443) is 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2,5-dimethoxyphenyl)acetamide.

What is the SMILES notation for 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2,5-dimethoxyphenyl)acetamide?

The canonical SMILES for 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2,5-dimethoxyphenyl)acetamide is COc1ccc(OC)c(NC(=O)C[n+]2ccn(CC(OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)c1.

What is the InChIKey of 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2,5-dimethoxyphenyl)acetamide?

The InChIKey is NPJLBCCBNZIKKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H25Cl4N3O4/c1-37-21-6-8-26(38-2)25(13-21)33-28(36)15-35-10-9-34(17-35)14-27(22-7-5-20(30)12-24(22)32)39-16-18-3-4-19(29)11-23(18)31/h3-13,17,27H,14-16H2,1-2H3/p+1.

What are the key properties of 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2,5-dimethoxyphenyl)acetamide?

2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2,5-dimethoxyphenyl)acetamide has a molecular weight of 610.35 g/mol, XLogP of 7.00, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]-N-(2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 21443443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).