1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(2-ethoxy-5-nitrophenyl)methyl]imidazol-3-ium iodide

C27H24Cl4IN3O4 — CID 86734653

About 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(2-ethoxy-5-nitrophenyl)methyl]imidazol-3-ium iodide

1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(2-ethoxy-5-nitrophenyl)methyl]imidazol-3-ium iodide (PubChem CID 86734653) has the molecular formula C27H24Cl4IN3O4 and a molecular weight of 723.22 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(2-ethoxy-5-nitrophenyl)methyl]imidazol-3-ium iodide.

Molecular Properties

• Compound Name: 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(2-ethoxy-5-nitrophenyl)methyl]imidazol-3-ium iodide
• PubChem CID: 86734653
• Molecular Formula: C27H24Cl4IN3O4
• Molecular Weight: 723.22 g/mol
• Exact Mass: 720.96
• IUPAC Name: 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(2-ethoxy-5-nitrophenyl)methyl]imidazol-3-ium iodide
• SMILES: CCOc1ccc([N+](=O)[O-])cc1C[n+]1ccn(CC(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1.[I-]
• InChI: InChI=1S/C27H24Cl4N3O4.HI/c1-2-37-26-8-6-22(34(35)36)11-19(26)14-32-9-10-33(17-32)15-27(23-7-5-21(29)13-25(23)31)38-16-18-3-4-20(28)12-24(18)30;/h3-13,17,27H,2,14-16H2,1H3;1H/q+1;/p-1
• InChIKey: DRYPUHHOLPRGKY-UHFFFAOYSA-M
• XLogP: 4.71
• TPSA: 70.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	723.22
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(2-ethoxy-5-nitrophenyl)methyl]imidazol-3-ium iodide?

The IUPAC name of 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(2-ethoxy-5-nitrophenyl)methyl]imidazol-3-ium iodide (CID 86734653) is 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(2-ethoxy-5-nitrophenyl)methyl]imidazol-3-ium iodide.

What is the SMILES notation for 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(2-ethoxy-5-nitrophenyl)methyl]imidazol-3-ium iodide?

The canonical SMILES for 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(2-ethoxy-5-nitrophenyl)methyl]imidazol-3-ium iodide is CCOc1ccc([N+](=O)[O-])cc1C[n+]1ccn(CC(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1.[I-].

What is the InChIKey of 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(2-ethoxy-5-nitrophenyl)methyl]imidazol-3-ium iodide?

The InChIKey is DRYPUHHOLPRGKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H24Cl4N3O4.HI/c1-2-37-26-8-6-22(34(35)36)11-19(26)14-32-9-10-33(17-32)15-27(23-7-5-21(29)13-25(23)31)38-16-18-3-4-20(28)12-24(18)30;/h3-13,17,27H,2,14-16H2,1H3;1H/q+1;/p-1.

What are the key properties of 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(2-ethoxy-5-nitrophenyl)methyl]imidazol-3-ium iodide?

1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(2-ethoxy-5-nitrophenyl)methyl]imidazol-3-ium iodide has a molecular weight of 723.22 g/mol, XLogP of 4.71, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(2-ethoxy-5-nitrophenyl)methyl]imidazol-3-ium iodide is sourced from PubChem (CID 86734653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).