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

C27H24Cl4N3O4+ — CID 54536346

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

1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(2-ethoxy-5-nitrophenyl)methyl]imidazol-3-ium (PubChem CID 54536346) has the molecular formula C27H24Cl4N3O4+ and a molecular weight of 596.32 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.

Molecular Properties

• Compound Name: 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(2-ethoxy-5-nitrophenyl)methyl]imidazol-3-ium
• PubChem CID: 54536346
• Molecular Formula: C27H24Cl4N3O4+
• Molecular Weight: 596.32 g/mol
• Exact Mass: 594.05
• IUPAC Name: 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(2-ethoxy-5-nitrophenyl)methyl]imidazol-3-ium
• SMILES: CCOc1ccc([N+](=O)[O-])cc1C[n+]1ccn(CC(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1
• InChI: InChI=1S/C27H24Cl4N3O4/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/q+1
• InChIKey: ZAAYTCDQBHHCMG-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 70.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.32
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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?

The IUPAC name of 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(2-ethoxy-5-nitrophenyl)methyl]imidazol-3-ium (CID 54536346) is 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(2-ethoxy-5-nitrophenyl)methyl]imidazol-3-ium.

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?

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

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?

The InChIKey is ZAAYTCDQBHHCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl4N3O4/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/q+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?

1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-[(2-ethoxy-5-nitrophenyl)methyl]imidazol-3-ium has a molecular weight of 596.32 g/mol, XLogP of 7.70, 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 is sourced from PubChem (CID 54536346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).