2-(2-methyl-3-propylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide

C23H31BrF2N2O3 — CID 57463331

About 2-(2-methyl-3-propylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide

2-(2-methyl-3-propylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide (PubChem CID 57463331) has the molecular formula C23H31BrF2N2O3 and a molecular weight of 501.41 g/mol. Its IUPAC name is 2-(2-methyl-3-propylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide.

Molecular Properties

• Compound Name: 2-(2-methyl-3-propylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
• PubChem CID: 57463331
• Molecular Formula: C23H31BrF2N2O3
• Molecular Weight: 501.41 g/mol
• Exact Mass: 500.15
• IUPAC Name: 2-(2-methyl-3-propylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
• SMILES: CCC[n+]1ccn(CCOC(=O)[C@](O)(c2ccccc2)[C@H]2CCCC(F)(F)C2)c1C.[Br-]
• InChI: InChI=1S/C23H31F2N2O3.BrH/c1-3-12-26-13-14-27(18(26)2)15-16-30-21(28)23(29,19-8-5-4-6-9-19)20-10-7-11-22(24,25)17-20;/h4-6,8-9,13-14,20,29H,3,7,10-12,15-17H2,1-2H3;1H/q+1;/p-1/t20-,23-;/m0./s1
• InChIKey: PNDOEZXUSFYYQP-WCRWPNQISA-M
• XLogP: 0.75
• 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	0.75
H-Bond Donors ≤ 5	1
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 2-(2-methyl-3-propylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide?

The IUPAC name of 2-(2-methyl-3-propylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide (CID 57463331) is 2-(2-methyl-3-propylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide.

What is the SMILES notation for 2-(2-methyl-3-propylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide?

The canonical SMILES for 2-(2-methyl-3-propylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide is CCC[n+]1ccn(CCOC(=O)[C@](O)(c2ccccc2)[C@H]2CCCC(F)(F)C2)c1C.[Br-].

What is the InChIKey of 2-(2-methyl-3-propylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide?

The InChIKey is PNDOEZXUSFYYQP-WCRWPNQISA-M. The full InChI is InChI=1S/C23H31F2N2O3.BrH/c1-3-12-26-13-14-27(18(26)2)15-16-30-21(28)23(29,19-8-5-4-6-9-19)20-10-7-11-22(24,25)17-20;/h4-6,8-9,13-14,20,29H,3,7,10-12,15-17H2,1-2H3;1H/q+1;/p-1/t20-,23-;/m0./s1.

What are the key properties of 2-(2-methyl-3-propylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide?

2-(2-methyl-3-propylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide has a molecular weight of 501.41 g/mol, XLogP of 0.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methyl-3-propylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide is sourced from PubChem (CID 57463331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).