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

C24H33BrF2N2O3 — CID 25003985

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

2-(2-methyl-3-pentylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide (PubChem CID 25003985) has the molecular formula C24H33BrF2N2O3 and a molecular weight of 515.44 g/mol. Its IUPAC name is 2-(2-methyl-3-pentylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide.

Molecular Properties

• Compound Name: 2-(2-methyl-3-pentylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide
• PubChem CID: 25003985
• Molecular Formula: C24H33BrF2N2O3
• Molecular Weight: 515.44 g/mol
• Exact Mass: 514.16
• IUPAC Name: 2-(2-methyl-3-pentylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide
• SMILES: CCCCC[n+]1ccn(CCOC(=O)[C@](O)(c2ccccc2)[C@H]2CCC(F)(F)C2)c1C.[Br-]
• InChI: InChI=1S/C24H33F2N2O3.BrH/c1-3-4-8-13-27-14-15-28(19(27)2)16-17-31-22(29)24(30,20-9-6-5-7-10-20)21-11-12-23(25,26)18-21;/h5-7,9-10,14-15,21,30H,3-4,8,11-13,16-18H2,1-2H3;1H/q+1;/p-1/t21-,24-;/m0./s1
• InChIKey: ZNFDOSNVFSGFFS-TUYUPMGOSA-M
• XLogP: 1.14
• TPSA: 55.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.44
LogP ≤ 5	1.14
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 2-(2-methyl-3-pentylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide?

The IUPAC name of 2-(2-methyl-3-pentylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide (CID 25003985) is 2-(2-methyl-3-pentylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide.

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

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

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

The InChIKey is ZNFDOSNVFSGFFS-TUYUPMGOSA-M. The full InChI is InChI=1S/C24H33F2N2O3.BrH/c1-3-4-8-13-27-14-15-28(19(27)2)16-17-31-22(29)24(30,20-9-6-5-7-10-20)21-11-12-23(25,26)18-21;/h5-7,9-10,14-15,21,30H,3-4,8,11-13,16-18H2,1-2H3;1H/q+1;/p-1/t21-,24-;/m0./s1.

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

2-(2-methyl-3-pentylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide has a molecular weight of 515.44 g/mol, XLogP of 1.14, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methyl-3-pentylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide is sourced from PubChem (CID 25003985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).