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

C27H25Cl4N3O2 — CID 88824482

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

N-benzyl-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]acetamide chloride (PubChem CID 88824482) has the molecular formula C27H25Cl4N3O2 and a molecular weight of 565.33 g/mol. Its IUPAC name is N-benzyl-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]acetamide chloride.

Molecular Properties

• Compound Name: N-benzyl-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]acetamide chloride
• PubChem CID: 88824482
• Molecular Formula: C27H25Cl4N3O2
• Molecular Weight: 565.33 g/mol
• Exact Mass: 563.07
• IUPAC Name: N-benzyl-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]acetamide chloride
• SMILES: O=C(C[n+]1ccn(CC(OCc2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)c1)NCc1ccccc1.[Cl-]
• InChI: InChI=1S/C27H24Cl3N3O2.ClH/c28-22-8-6-21(7-9-22)18-35-26(24-11-10-23(29)14-25(24)30)16-32-12-13-33(19-32)17-27(34)31-15-20-4-2-1-3-5-20;/h1-14,19,26H,15-18H2;1H
• InChIKey: ORNQKXMKFBXFEH-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 47.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.33
LogP ≤ 5	3.01
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 N-benzyl-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]acetamide chloride?

The IUPAC name of N-benzyl-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]acetamide chloride (CID 88824482) is N-benzyl-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]acetamide chloride.

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

The canonical SMILES for N-benzyl-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]acetamide chloride is O=C(C[n+]1ccn(CC(OCc2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)c1)NCc1ccccc1.[Cl-].

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

The InChIKey is ORNQKXMKFBXFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl3N3O2.ClH/c28-22-8-6-21(7-9-22)18-35-26(24-11-10-23(29)14-25(24)30)16-32-12-13-33(19-32)17-27(34)31-15-20-4-2-1-3-5-20;/h1-14,19,26H,15-18H2;1H.

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

N-benzyl-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]acetamide chloride has a molecular weight of 565.33 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-1-ium-1-yl]acetamide chloride is sourced from PubChem (CID 88824482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).