1-(5-chlorothiophen-2-yl)-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]ethanone bromide

C24H18BrCl5N2O2S — CID 88824859

About 1-(5-chlorothiophen-2-yl)-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]ethanone bromide

1-(5-chlorothiophen-2-yl)-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]ethanone bromide (PubChem CID 88824859) has the molecular formula C24H18BrCl5N2O2S and a molecular weight of 655.66 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]ethanone bromide.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]ethanone bromide
• PubChem CID: 88824859
• Molecular Formula: C24H18BrCl5N2O2S
• Molecular Weight: 655.66 g/mol
• Exact Mass: 651.87
• IUPAC Name: 1-(5-chlorothiophen-2-yl)-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]ethanone bromide
• SMILES: O=C(C[n+]1ccn(CC(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1)c1ccc(Cl)s1.[Br-]
• InChI: InChI=1S/C24H18Cl5N2O2S.BrH/c25-16-2-1-15(19(27)9-16)13-33-22(18-4-3-17(26)10-20(18)28)12-31-8-7-30(14-31)11-21(32)23-5-6-24(29)34-23;/h1-10,14,22H,11-13H2;1H/q+1;/p-1
• InChIKey: LBEUBTZOPGRYHS-UHFFFAOYSA-M
• XLogP: 4.95
• TPSA: 35.11 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.66
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
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 1-(5-chlorothiophen-2-yl)-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]ethanone bromide?

The IUPAC name of 1-(5-chlorothiophen-2-yl)-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]ethanone bromide (CID 88824859) is 1-(5-chlorothiophen-2-yl)-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]ethanone bromide.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]ethanone bromide?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]ethanone bromide is O=C(C[n+]1ccn(CC(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1)c1ccc(Cl)s1.[Br-].

What is the InChIKey of 1-(5-chlorothiophen-2-yl)-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]ethanone bromide?

The InChIKey is LBEUBTZOPGRYHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H18Cl5N2O2S.BrH/c25-16-2-1-15(19(27)9-16)13-33-22(18-4-3-17(26)10-20(18)28)12-31-8-7-30(14-31)11-21(32)23-5-6-24(29)34-23;/h1-10,14,22H,11-13H2;1H/q+1;/p-1.

What are the key properties of 1-(5-chlorothiophen-2-yl)-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]ethanone bromide?

1-(5-chlorothiophen-2-yl)-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]ethanone bromide has a molecular weight of 655.66 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)-2-[3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium-1-yl]ethanone bromide is sourced from PubChem (CID 88824859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).