4-(3-benzyl-2-methylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide

C29H35BrF2N2O3 — CID 25006439

IUPAC4-(3-benzyl-2-methylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
SMILESCc1n(CCCCOC(=O)[C@](O)(c2ccccc2)[C@@H]2CCCC(F)(F)C2)cc[n+]1Cc1ccccc1.[Br-]
InChIInChI=1S/C29H35F2N2O3.BrH/c1-23-32(18-19-33(23)22-24-11-4-2-5-12-24)17-8-9-20-36-27(34)29(35,25-13-6-3-7-14-25)26-15-10-16-28(30,31)21-26;/h2-7,11-14,18-19,26,35H,8-10,15-17,20-22H2,1H3;1H/q+1;/p-1/t26-,29+;/m1./s1
InChIKeyFWSOSPSYOIIQKE-KBGXOJLMSA-M
MW577.51 g/mol
LogP2.17
Rot. Bonds10

About 4-(3-benzyl-2-methylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide

4-(3-benzyl-2-methylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide (PubChem CID 25006439) has the molecular formula C29H35BrF2N2O3 and a molecular weight of 577.51 g/mol. Its IUPAC name is 4-(3-benzyl-2-methylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide.

Molecular Properties

Compound Name4-(3-benzyl-2-methylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
PubChem CID25006439
Molecular FormulaC29H35BrF2N2O3
Molecular Weight577.51 g/mol
Exact Mass576.18
IUPAC Name4-(3-benzyl-2-methylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
SMILESCc1n(CCCCOC(=O)[C@](O)(c2ccccc2)[C@@H]2CCCC(F)(F)C2)cc[n+]1Cc1ccccc1.[Br-]
InChIInChI=1S/C29H35F2N2O3.BrH/c1-23-32(18-19-33(23)22-24-11-4-2-5-12-24)17-8-9-20-36-27(34)29(35,25-13-6-3-7-14-25)26-15-10-16-28(30,31)21-26;/h2-7,11-14,18-19,26,35H,8-10,15-17,20-22H2,1H3;1H/q+1;/p-1/t26-,29+;/m1./s1
InChIKeyFWSOSPSYOIIQKE-KBGXOJLMSA-M
XLogP2.17
TPSA55.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.51
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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
3-(2-methyl-3-pentylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
CID 57463345
3-(3-butyl-2-methylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
CID 57463343
4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
CID 57463266
4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate
CID 57463267
2-(2-methyl-3-propylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
CID 57463331
3-(2,3-dimethylimidazol-3-ium-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 57463237
2-(2-methyl-3-pentylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide
CID 25003985
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
2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 24753540
2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 24753730
2-[3-[(4-bromophenyl)methyl]-2-propan-2-ylimidazol-3-ium-1-yl]ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 57463231

Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyl-2-methylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide?
The IUPAC name of 4-(3-benzyl-2-methylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide (CID 25006439) is 4-(3-benzyl-2-methylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide.
What is the SMILES notation for 4-(3-benzyl-2-methylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide?
The canonical SMILES for 4-(3-benzyl-2-methylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide is Cc1n(CCCCOC(=O)[C@](O)(c2ccccc2)[C@@H]2CCCC(F)(F)C2)cc[n+]1Cc1ccccc1.[Br-].
What is the InChIKey of 4-(3-benzyl-2-methylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide?
The InChIKey is FWSOSPSYOIIQKE-KBGXOJLMSA-M. The full InChI is InChI=1S/C29H35F2N2O3.BrH/c1-23-32(18-19-33(23)22-24-11-4-2-5-12-24)17-8-9-20-36-27(34)29(35,25-13-6-3-7-14-25)26-15-10-16-28(30,31)21-26;/h2-7,11-14,18-19,26,35H,8-10,15-17,20-22H2,1H3;1H/q+1;/p-1/t26-,29+;/m1./s1.
What are the key properties of 4-(3-benzyl-2-methylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide?
4-(3-benzyl-2-methylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide has a molecular weight of 577.51 g/mol, XLogP of 2.17, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzyl-2-methylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide is sourced from PubChem (CID 25006439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).