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

C25H35BrF2N2O3 — CID 57463343

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

3-(3-butyl-2-methylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide (PubChem CID 57463343) has the molecular formula C25H35BrF2N2O3 and a molecular weight of 529.47 g/mol. Its IUPAC name is 3-(3-butyl-2-methylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide.

Molecular Properties

• Compound Name: 3-(3-butyl-2-methylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
• PubChem CID: 57463343
• Molecular Formula: C25H35BrF2N2O3
• Molecular Weight: 529.47 g/mol
• Exact Mass: 528.18
• IUPAC Name: 3-(3-butyl-2-methylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
• SMILES: CCCCn1cc[n+](CCCOC(=O)[C@](O)(c2ccccc2)[C@@H]2CCCC(F)(F)C2)c1C.[Br-]
• InChI: InChI=1S/C25H35F2N2O3.BrH/c1-3-4-14-28-16-17-29(20(28)2)15-9-18-32-23(30)25(31,21-10-6-5-7-11-21)22-12-8-13-24(26,27)19-22;/h5-7,10-11,16-17,22,31H,3-4,8-9,12-15,18-19H2,1-2H3;1H/q+1;/p-1/t22-,25+;/m1./s1
• InChIKey: NCCPBIKAUHYMTR-RXTBOWBCSA-M
• XLogP: 1.53
• TPSA: 55.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.47
LogP ≤ 5	1.53
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-(3-butyl-2-methylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide?

The IUPAC name of 3-(3-butyl-2-methylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide (CID 57463343) is 3-(3-butyl-2-methylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide.

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

The canonical SMILES for 3-(3-butyl-2-methylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide is CCCCn1cc[n+](CCCOC(=O)[C@](O)(c2ccccc2)[C@@H]2CCCC(F)(F)C2)c1C.[Br-].

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

The InChIKey is NCCPBIKAUHYMTR-RXTBOWBCSA-M. The full InChI is InChI=1S/C25H35F2N2O3.BrH/c1-3-4-14-28-16-17-29(20(28)2)15-9-18-32-23(30)25(31,21-10-6-5-7-11-21)22-12-8-13-24(26,27)19-22;/h5-7,10-11,16-17,22,31H,3-4,8-9,12-15,18-19H2,1-2H3;1H/q+1;/p-1/t22-,25+;/m1./s1.

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

3-(3-butyl-2-methylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide has a molecular weight of 529.47 g/mol, XLogP of 1.53, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-butyl-2-methylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide is sourced from PubChem (CID 57463343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).