[(2-chlorophenyl)-(4-chlorophenyl)methyl] 1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate;2,2,2-trifluoroacetate

C29H26Cl2F3NO5S — CID 142717819

About [(2-chlorophenyl)-(4-chlorophenyl)methyl] 1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate;2,2,2-trifluoroacetate

[(2-chlorophenyl)-(4-chlorophenyl)methyl] 1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate;2,2,2-trifluoroacetate (PubChem CID 142717819) has the molecular formula C29H26Cl2F3NO5S and a molecular weight of 628.50 g/mol. Its IUPAC name is [(2-chlorophenyl)-(4-chlorophenyl)methyl] 1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(2-chlorophenyl)-(4-chlorophenyl)methyl] 1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate;2,2,2-trifluoroacetate
• PubChem CID: 142717819
• Molecular Formula: C29H26Cl2F3NO5S
• Molecular Weight: 628.50 g/mol
• Exact Mass: 627.09
• IUPAC Name: [(2-chlorophenyl)-(4-chlorophenyl)methyl] 1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate;2,2,2-trifluoroacetate
• SMILES: O=C(C[N+]12CCC(CC1)C(C(=O)OC(c1ccc(Cl)cc1)c1ccccc1Cl)C2)c1cccs1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C27H26Cl2NO3S.C2HF3O2/c28-20-9-7-19(8-10-20)26(21-4-1-2-5-23(21)29)33-27(32)22-16-30(13-11-18(22)12-14-30)17-24(31)25-6-3-15-34-25;3-2(4,5)1(6)7/h1-10,15,18,22,26H,11-14,16-17H2;(H,6,7)/q+1;/p-1
• InChIKey: ULKCILNWZMPBNX-UHFFFAOYSA-M
• XLogP: 5.73
• TPSA: 83.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.50
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)-(4-chlorophenyl)methyl] 1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate;2,2,2-trifluoroacetate?

The IUPAC name of [(2-chlorophenyl)-(4-chlorophenyl)methyl] 1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate;2,2,2-trifluoroacetate (CID 142717819) is [(2-chlorophenyl)-(4-chlorophenyl)methyl] 1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate;2,2,2-trifluoroacetate.

What is the SMILES notation for [(2-chlorophenyl)-(4-chlorophenyl)methyl] 1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate;2,2,2-trifluoroacetate?

The canonical SMILES for [(2-chlorophenyl)-(4-chlorophenyl)methyl] 1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate;2,2,2-trifluoroacetate is O=C(C[N+]12CCC(CC1)C(C(=O)OC(c1ccc(Cl)cc1)c1ccccc1Cl)C2)c1cccs1.O=C([O-])C(F)(F)F.

What is the InChIKey of [(2-chlorophenyl)-(4-chlorophenyl)methyl] 1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate;2,2,2-trifluoroacetate?

The InChIKey is ULKCILNWZMPBNX-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H26Cl2NO3S.C2HF3O2/c28-20-9-7-19(8-10-20)26(21-4-1-2-5-23(21)29)33-27(32)22-16-30(13-11-18(22)12-14-30)17-24(31)25-6-3-15-34-25;3-2(4,5)1(6)7/h1-10,15,18,22,26H,11-14,16-17H2;(H,6,7)/q+1;/p-1.

What are the key properties of [(2-chlorophenyl)-(4-chlorophenyl)methyl] 1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate;2,2,2-trifluoroacetate?

[(2-chlorophenyl)-(4-chlorophenyl)methyl] 1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate;2,2,2-trifluoroacetate has a molecular weight of 628.50 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2-chlorophenyl)-(4-chlorophenyl)methyl] 1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate;2,2,2-trifluoroacetate is sourced from PubChem (CID 142717819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).