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

C24H33BrF2N2O3 — CID 25002556

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

3-(2-methyl-3-propan-2-ylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide (PubChem CID 25002556) has the molecular formula C24H33BrF2N2O3 and a molecular weight of 515.44 g/mol. Its IUPAC name is 3-(2-methyl-3-propan-2-ylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide.

Molecular Properties

• Compound Name: 3-(2-methyl-3-propan-2-ylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
• PubChem CID: 25002556
• Molecular Formula: C24H33BrF2N2O3
• Molecular Weight: 515.44 g/mol
• Exact Mass: 514.16
• IUPAC Name: 3-(2-methyl-3-propan-2-ylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
• SMILES: Cc1n(C(C)C)cc[n+]1CCCOC(=O)[C@](O)(c1ccccc1)[C@@H]1CCCC(F)(F)C1.[Br-]
• InChI: InChI=1S/C24H33F2N2O3.BrH/c1-18(2)28-15-14-27(19(28)3)13-8-16-31-22(29)24(30,20-9-5-4-6-10-20)21-11-7-12-23(25,26)17-21;/h4-6,9-10,14-15,18,21,30H,7-8,11-13,16-17H2,1-3H3;1H/q+1;/p-1/t21-,24+;/m1./s1
• InChIKey: CKNGOLWEEPEXMZ-WKDBURHASA-M
• XLogP: 1.32
• TPSA: 55.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.44
LogP ≤ 5	1.32
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-propan-2-ylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide?

The IUPAC name of 3-(2-methyl-3-propan-2-ylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide (CID 25002556) is 3-(2-methyl-3-propan-2-ylimidazol-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-propan-2-ylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide?

The canonical SMILES for 3-(2-methyl-3-propan-2-ylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide is Cc1n(C(C)C)cc[n+]1CCCOC(=O)[C@](O)(c1ccccc1)[C@@H]1CCCC(F)(F)C1.[Br-].

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

The InChIKey is CKNGOLWEEPEXMZ-WKDBURHASA-M. The full InChI is InChI=1S/C24H33F2N2O3.BrH/c1-18(2)28-15-14-27(19(28)3)13-8-16-31-22(29)24(30,20-9-5-4-6-10-20)21-11-7-12-23(25,26)17-21;/h4-6,9-10,14-15,18,21,30H,7-8,11-13,16-17H2,1-3H3;1H/q+1;/p-1/t21-,24+;/m1./s1.

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

3-(2-methyl-3-propan-2-ylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide has a molecular weight of 515.44 g/mol, XLogP of 1.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methyl-3-propan-2-ylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide is sourced from PubChem (CID 25002556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).