4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide

C23H31BrF2N2O3 — CID 57463266

About 4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide

4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide (PubChem CID 57463266) has the molecular formula C23H31BrF2N2O3 and a molecular weight of 501.41 g/mol. Its IUPAC name is 4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide.

Molecular Properties

• Compound Name: 4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
• PubChem CID: 57463266
• Molecular Formula: C23H31BrF2N2O3
• Molecular Weight: 501.41 g/mol
• Exact Mass: 500.15
• IUPAC Name: 4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
• SMILES: Cc1n(CCCCOC(=O)[C@](O)(c2ccccc2)[C@@H]2CCCC(F)(F)C2)cc[n+]1C.[Br-]
• InChI: InChI=1S/C23H31F2N2O3.BrH/c1-18-26(2)14-15-27(18)13-6-7-16-30-21(28)23(29,19-9-4-3-5-10-19)20-11-8-12-22(24,25)17-20;/h3-5,9-10,14-15,20,29H,6-8,11-13,16-17H2,1-2H3;1H/q+1;/p-1/t20-,23+;/m1./s1
• InChIKey: BHBNNJXACCPUOL-ZOLWKPHLSA-M
• XLogP: 0.66
• TPSA: 55.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.41
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide?

The IUPAC name of 4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide (CID 57463266) is 4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide.

What is the SMILES notation for 4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide?

The canonical SMILES for 4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide is Cc1n(CCCCOC(=O)[C@](O)(c2ccccc2)[C@@H]2CCCC(F)(F)C2)cc[n+]1C.[Br-].

What is the InChIKey of 4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide?

The InChIKey is BHBNNJXACCPUOL-ZOLWKPHLSA-M. The full InChI is InChI=1S/C23H31F2N2O3.BrH/c1-18-26(2)14-15-27(18)13-6-7-16-30-21(28)23(29,19-9-4-3-5-10-19)20-11-8-12-22(24,25)17-20;/h3-5,9-10,14-15,20,29H,6-8,11-13,16-17H2,1-2H3;1H/q+1;/p-1/t20-,23+;/m1./s1.

What are the key properties of 4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide?

4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide has a molecular weight of 501.41 g/mol, XLogP of 0.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide is sourced from PubChem (CID 57463266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).