3-[3-[(4-bromophenyl)methyl]-2-methylimidazol-3-ium-1-yl]propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide

C28H32Br2F2N2O3 — CID 25004316

About 3-[3-[(4-bromophenyl)methyl]-2-methylimidazol-3-ium-1-yl]propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide

3-[3-[(4-bromophenyl)methyl]-2-methylimidazol-3-ium-1-yl]propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide (PubChem CID 25004316) has the molecular formula C28H32Br2F2N2O3 and a molecular weight of 642.38 g/mol. Its IUPAC name is 3-[3-[(4-bromophenyl)methyl]-2-methylimidazol-3-ium-1-yl]propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide.

Molecular Properties

• Compound Name: 3-[3-[(4-bromophenyl)methyl]-2-methylimidazol-3-ium-1-yl]propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
• PubChem CID: 25004316
• Molecular Formula: C28H32Br2F2N2O3
• Molecular Weight: 642.38 g/mol
• Exact Mass: 640.07
• IUPAC Name: 3-[3-[(4-bromophenyl)methyl]-2-methylimidazol-3-ium-1-yl]propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
• SMILES: Cc1n(CCCOC(=O)[C@](O)(c2ccccc2)[C@@H]2CCCC(F)(F)C2)cc[n+]1Cc1ccc(Br)cc1.[Br-]
• InChI: InChI=1S/C28H32BrF2N2O3.BrH/c1-21-32(16-17-33(21)20-22-10-12-25(29)13-11-22)15-6-18-36-26(34)28(35,23-7-3-2-4-8-23)24-9-5-14-27(30,31)19-24;/h2-4,7-8,10-13,16-17,24,35H,5-6,9,14-15,18-20H2,1H3;1H/q+1;/p-1/t24-,28+;/m1./s1
• InChIKey: MUTIDQULTAZUEE-CCUCXNRWSA-M
• XLogP: 2.55
• TPSA: 55.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.38
LogP ≤ 5	2.55
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-[(4-bromophenyl)methyl]-2-methylimidazol-3-ium-1-yl]propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide?

The IUPAC name of 3-[3-[(4-bromophenyl)methyl]-2-methylimidazol-3-ium-1-yl]propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide (CID 25004316) is 3-[3-[(4-bromophenyl)methyl]-2-methylimidazol-3-ium-1-yl]propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide.

What is the SMILES notation for 3-[3-[(4-bromophenyl)methyl]-2-methylimidazol-3-ium-1-yl]propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide?

The canonical SMILES for 3-[3-[(4-bromophenyl)methyl]-2-methylimidazol-3-ium-1-yl]propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide is Cc1n(CCCOC(=O)[C@](O)(c2ccccc2)[C@@H]2CCCC(F)(F)C2)cc[n+]1Cc1ccc(Br)cc1.[Br-].

What is the InChIKey of 3-[3-[(4-bromophenyl)methyl]-2-methylimidazol-3-ium-1-yl]propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide?

The InChIKey is MUTIDQULTAZUEE-CCUCXNRWSA-M. The full InChI is InChI=1S/C28H32BrF2N2O3.BrH/c1-21-32(16-17-33(21)20-22-10-12-25(29)13-11-22)15-6-18-36-26(34)28(35,23-7-3-2-4-8-23)24-9-5-14-27(30,31)19-24;/h2-4,7-8,10-13,16-17,24,35H,5-6,9,14-15,18-20H2,1H3;1H/q+1;/p-1/t24-,28+;/m1./s1.

What are the key properties of 3-[3-[(4-bromophenyl)methyl]-2-methylimidazol-3-ium-1-yl]propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide?

3-[3-[(4-bromophenyl)methyl]-2-methylimidazol-3-ium-1-yl]propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide has a molecular weight of 642.38 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4-bromophenyl)methyl]-2-methylimidazol-3-ium-1-yl]propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide is sourced from PubChem (CID 25004316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).