3-(2-methyl-3-pentylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide

C26H37BrF2N2O3 — CID 57463345

About 3-(2-methyl-3-pentylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide

3-(2-methyl-3-pentylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide (PubChem CID 57463345) has the molecular formula C26H37BrF2N2O3 and a molecular weight of 543.49 g/mol. Its IUPAC name is 3-(2-methyl-3-pentylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide.

Molecular Properties

• Compound Name: 3-(2-methyl-3-pentylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
• PubChem CID: 57463345
• Molecular Formula: C26H37BrF2N2O3
• Molecular Weight: 543.49 g/mol
• Exact Mass: 542.20
• IUPAC Name: 3-(2-methyl-3-pentylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
• SMILES: CCCCCn1cc[n+](CCCOC(=O)[C@](O)(c2ccccc2)[C@@H]2CCCC(F)(F)C2)c1C.[Br-]
• InChI: InChI=1S/C26H37F2N2O3.BrH/c1-3-4-8-15-29-17-18-30(21(29)2)16-10-19-33-24(31)26(32,22-11-6-5-7-12-22)23-13-9-14-25(27,28)20-23;/h5-7,11-12,17-18,23,32H,3-4,8-10,13-16,19-20H2,1-2H3;1H/q+1;/p-1/t23-,26+;/m1./s1
• InChIKey: JAYPLVLQSWADQS-VHNLPELQSA-M
• XLogP: 1.92
• TPSA: 55.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.49
LogP ≤ 5	1.92
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 3-(2-methyl-3-pentylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide?

The IUPAC name of 3-(2-methyl-3-pentylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide (CID 57463345) is 3-(2-methyl-3-pentylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide.

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

The canonical SMILES for 3-(2-methyl-3-pentylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide is CCCCCn1cc[n+](CCCOC(=O)[C@](O)(c2ccccc2)[C@@H]2CCCC(F)(F)C2)c1C.[Br-].

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

The InChIKey is JAYPLVLQSWADQS-VHNLPELQSA-M. The full InChI is InChI=1S/C26H37F2N2O3.BrH/c1-3-4-8-15-29-17-18-30(21(29)2)16-10-19-33-24(31)26(32,22-11-6-5-7-12-22)23-13-9-14-25(27,28)20-23;/h5-7,11-12,17-18,23,32H,3-4,8-10,13-16,19-20H2,1-2H3;1H/q+1;/p-1/t23-,26+;/m1./s1.

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

3-(2-methyl-3-pentylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide has a molecular weight of 543.49 g/mol, XLogP of 1.92, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methyl-3-pentylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide is sourced from PubChem (CID 57463345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).