1-(4-chlorophenoxy)-3-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]propan-2-one;chloride;hydrate

C27H24Cl6N2O4 — CID 88824007

About 1-(4-chlorophenoxy)-3-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]propan-2-one;chloride;hydrate

1-(4-chlorophenoxy)-3-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]propan-2-one;chloride;hydrate (PubChem CID 88824007) has the molecular formula C27H24Cl6N2O4 and a molecular weight of 653.22 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-3-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]propan-2-one;chloride;hydrate.

Molecular Properties

• Compound Name: 1-(4-chlorophenoxy)-3-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]propan-2-one;chloride;hydrate
• PubChem CID: 88824007
• Molecular Formula: C27H24Cl6N2O4
• Molecular Weight: 653.22 g/mol
• Exact Mass: 649.99
• IUPAC Name: 1-(4-chlorophenoxy)-3-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]propan-2-one;chloride;hydrate
• SMILES: O.O=C(COc1ccc(Cl)cc1)C[n+]1ccn(CC(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1.[Cl-]
• InChI: InChI=1S/C27H22Cl5N2O3.ClH.H2O/c28-19-3-6-23(7-4-19)36-16-22(35)13-33-9-10-34(17-33)14-27(24-8-5-21(30)12-26(24)32)37-15-18-1-2-20(29)11-25(18)31;;/h1-12,17,27H,13-16H2;1H;1H2/q+1;;/p-1
• InChIKey: NTQQTUWBMAOVGI-UHFFFAOYSA-M
• XLogP: 3.83
• TPSA: 75.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.22
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-3-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]propan-2-one;chloride;hydrate?

The IUPAC name of 1-(4-chlorophenoxy)-3-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]propan-2-one;chloride;hydrate (CID 88824007) is 1-(4-chlorophenoxy)-3-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]propan-2-one;chloride;hydrate.

What is the SMILES notation for 1-(4-chlorophenoxy)-3-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]propan-2-one;chloride;hydrate?

The canonical SMILES for 1-(4-chlorophenoxy)-3-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]propan-2-one;chloride;hydrate is O.O=C(COc1ccc(Cl)cc1)C[n+]1ccn(CC(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1.[Cl-].

What is the InChIKey of 1-(4-chlorophenoxy)-3-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]propan-2-one;chloride;hydrate?

The InChIKey is NTQQTUWBMAOVGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H22Cl5N2O3.ClH.H2O/c28-19-3-6-23(7-4-19)36-16-22(35)13-33-9-10-34(17-33)14-27(24-8-5-21(30)12-26(24)32)37-15-18-1-2-20(29)11-25(18)31;;/h1-12,17,27H,13-16H2;1H;1H2/q+1;;/p-1.

What are the key properties of 1-(4-chlorophenoxy)-3-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]propan-2-one;chloride;hydrate?

1-(4-chlorophenoxy)-3-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]propan-2-one;chloride;hydrate has a molecular weight of 653.22 g/mol, XLogP of 3.83, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenoxy)-3-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]propan-2-one;chloride;hydrate is sourced from PubChem (CID 88824007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).