1-(2,4-dichlorophenyl)-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]ethanone;hydrogen sulfate

C26H20Cl6N2O6S — CID 173456165

About 1-(2,4-dichlorophenyl)-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]ethanone;hydrogen sulfate

1-(2,4-dichlorophenyl)-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]ethanone;hydrogen sulfate (PubChem CID 173456165) has the molecular formula C26H20Cl6N2O6S and a molecular weight of 701.24 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]ethanone;hydrogen sulfate.

Molecular Properties

• Compound Name: 1-(2,4-dichlorophenyl)-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]ethanone;hydrogen sulfate
• PubChem CID: 173456165
• Molecular Formula: C26H20Cl6N2O6S
• Molecular Weight: 701.24 g/mol
• Exact Mass: 697.92
• IUPAC Name: 1-(2,4-dichlorophenyl)-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]ethanone;hydrogen sulfate
• SMILES: O=C(C[n+]1ccn(CC(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1)c1ccc(Cl)cc1Cl.O=S(=O)([O-])O
• InChI: InChI=1S/C26H19Cl6N2O2.H2O4S/c27-17-2-1-16(22(30)9-17)14-36-26(21-6-4-19(29)11-24(21)32)13-34-8-7-33(15-34)12-25(35)20-5-3-18(28)10-23(20)31;1-5(2,3)4/h1-11,15,26H,12-14H2;(H2,1,2,3,4)/q+1;/p-1
• InChIKey: BBHNQSJSRPXNIY-UHFFFAOYSA-M
• XLogP: 7.54
• TPSA: 112.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.24
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]ethanone;hydrogen sulfate?

The IUPAC name of 1-(2,4-dichlorophenyl)-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]ethanone;hydrogen sulfate (CID 173456165) is 1-(2,4-dichlorophenyl)-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]ethanone;hydrogen sulfate.

What is the SMILES notation for 1-(2,4-dichlorophenyl)-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]ethanone;hydrogen sulfate?

The canonical SMILES for 1-(2,4-dichlorophenyl)-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]ethanone;hydrogen sulfate is O=C(C[n+]1ccn(CC(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1)c1ccc(Cl)cc1Cl.O=S(=O)([O-])O.

What is the InChIKey of 1-(2,4-dichlorophenyl)-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]ethanone;hydrogen sulfate?

The InChIKey is BBHNQSJSRPXNIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H19Cl6N2O2.H2O4S/c27-17-2-1-16(22(30)9-17)14-36-26(21-6-4-19(29)11-24(21)32)13-34-8-7-33(15-34)12-25(35)20-5-3-18(28)10-23(20)31;1-5(2,3)4/h1-11,15,26H,12-14H2;(H2,1,2,3,4)/q+1;/p-1.

What are the key properties of 1-(2,4-dichlorophenyl)-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]ethanone;hydrogen sulfate?

1-(2,4-dichlorophenyl)-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]ethanone;hydrogen sulfate has a molecular weight of 701.24 g/mol, XLogP of 7.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dichlorophenyl)-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]ethanone;hydrogen sulfate is sourced from PubChem (CID 173456165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).