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

C25H20Cl7N3O4 — CID 88845341

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

[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium-1-yl] N-(3,4-dichlorophenyl)carbamate;chloride;hydrate (PubChem CID 88845341) has the molecular formula C25H20Cl7N3O4 and a molecular weight of 674.62 g/mol. Its IUPAC name is [3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium-1-yl] N-(3,4-dichlorophenyl)carbamate;chloride;hydrate.

Molecular Properties

• Compound Name: [3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium-1-yl] N-(3,4-dichlorophenyl)carbamate;chloride;hydrate
• PubChem CID: 88845341
• Molecular Formula: C25H20Cl7N3O4
• Molecular Weight: 674.62 g/mol
• Exact Mass: 670.93
• IUPAC Name: [3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium-1-yl] N-(3,4-dichlorophenyl)carbamate;chloride;hydrate
• SMILES: O.O=C(Nc1ccc(Cl)c(Cl)c1)On1cc[n+](CC(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1.[Cl-]
• InChI: InChI=1S/C25H17Cl6N3O3.ClH.H2O/c26-16-2-1-15(21(29)9-16)13-36-24(19-5-3-17(27)10-22(19)30)12-33-7-8-34(14-33)37-25(35)32-18-4-6-20(28)23(31)11-18;;/h1-11,14,24H,12-13H2;1H;1H2
• InChIKey: HBTWDNVJRKSBQW-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 87.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.62
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
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 [3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium-1-yl] N-(3,4-dichlorophenyl)carbamate;chloride;hydrate?

The IUPAC name of [3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium-1-yl] N-(3,4-dichlorophenyl)carbamate;chloride;hydrate (CID 88845341) is [3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium-1-yl] N-(3,4-dichlorophenyl)carbamate;chloride;hydrate.

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

The canonical SMILES for [3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium-1-yl] N-(3,4-dichlorophenyl)carbamate;chloride;hydrate is O.O=C(Nc1ccc(Cl)c(Cl)c1)On1cc[n+](CC(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1.[Cl-].

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

The InChIKey is HBTWDNVJRKSBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl6N3O3.ClH.H2O/c26-16-2-1-15(21(29)9-16)13-36-24(19-5-3-17(27)10-22(19)30)12-33-7-8-34(14-33)37-25(35)32-18-4-6-20(28)23(31)11-18;;/h1-11,14,24H,12-13H2;1H;1H2.

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

[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium-1-yl] N-(3,4-dichlorophenyl)carbamate;chloride;hydrate has a molecular weight of 674.62 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium-1-yl] N-(3,4-dichlorophenyl)carbamate;chloride;hydrate is sourced from PubChem (CID 88845341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).