1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-ethylimidazol-1-ium;chloride;dihydrochloride

C20H21Cl7N2O — CID 161296312

About 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-ethylimidazol-1-ium;chloride;dihydrochloride

1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-ethylimidazol-1-ium;chloride;dihydrochloride (PubChem CID 161296312) has the molecular formula C20H21Cl7N2O and a molecular weight of 553.57 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-ethylimidazol-1-ium;chloride;dihydrochloride.

Molecular Properties

• Compound Name: 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-ethylimidazol-1-ium;chloride;dihydrochloride
• PubChem CID: 161296312
• Molecular Formula: C20H21Cl7N2O
• Molecular Weight: 553.57 g/mol
• Exact Mass: 549.95
• IUPAC Name: 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-ethylimidazol-1-ium;chloride;dihydrochloride
• SMILES: CCn1cc[n+](CC(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1.Cl.Cl.[Cl-]
• InChI: InChI=1S/C20H19Cl4N2O.3ClH/c1-2-25-7-8-26(13-25)11-20(17-6-5-16(22)10-19(17)24)27-12-14-3-4-15(21)9-18(14)23;;;/h3-10,13,20H,2,11-12H2,1H3;3*1H/q+1;;;/p-1
• InChIKey: VHACCUZWXFBCBH-UHFFFAOYSA-M
• XLogP: 4.21
• TPSA: 18.04 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.57
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'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-ethylimidazol-1-ium;chloride;dihydrochloride?

The IUPAC name of 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-ethylimidazol-1-ium;chloride;dihydrochloride (CID 161296312) is 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-ethylimidazol-1-ium;chloride;dihydrochloride.

What is the SMILES notation for 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-ethylimidazol-1-ium;chloride;dihydrochloride?

The canonical SMILES for 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-ethylimidazol-1-ium;chloride;dihydrochloride is CCn1cc[n+](CC(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1.Cl.Cl.[Cl-].

What is the InChIKey of 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-ethylimidazol-1-ium;chloride;dihydrochloride?

The InChIKey is VHACCUZWXFBCBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19Cl4N2O.3ClH/c1-2-25-7-8-26(13-25)11-20(17-6-5-16(22)10-19(17)24)27-12-14-3-4-15(21)9-18(14)23;;;/h3-10,13,20H,2,11-12H2,1H3;3*1H/q+1;;;/p-1.

What are the key properties of 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-ethylimidazol-1-ium;chloride;dihydrochloride?

1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-ethylimidazol-1-ium;chloride;dihydrochloride has a molecular weight of 553.57 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-3-ethylimidazol-1-ium;chloride;dihydrochloride is sourced from PubChem (CID 161296312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).