2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(1R)-1-hydroxy-3-oxobutyl]benzoate hexafluorophosphate

C17H21F6N2O4P — CID 56649855

IUPAC2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(1R)-1-hydroxy-3-oxobutyl]benzoate hexafluorophosphate
SMILESCC(=O)C[C@@H](O)c1ccc(C(=O)OCCn2cc[n+](C)c2)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C17H21N2O4.F6P/c1-13(20)11-16(21)14-3-5-15(6-4-14)17(22)23-10-9-19-8-7-18(2)12-19;1-7(2,3,4,5)6/h3-8,12,16,21H,9-11H2,1-2H3;/q+1;-1/t16-;/m1./s1
InChIKeyYBQGBGIYSAKZQL-PKLMIRHRSA-N
MW462.33 g/mol
LogP4.56
Rot. Bonds7

About 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(1R)-1-hydroxy-3-oxobutyl]benzoate hexafluorophosphate

2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(1R)-1-hydroxy-3-oxobutyl]benzoate hexafluorophosphate (PubChem CID 56649855) has the molecular formula C17H21F6N2O4P and a molecular weight of 462.33 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(1R)-1-hydroxy-3-oxobutyl]benzoate hexafluorophosphate.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(1R)-1-hydroxy-3-oxobutyl]benzoate hexafluorophosphate
PubChem CID56649855
Molecular FormulaC17H21F6N2O4P
Molecular Weight462.33 g/mol
Exact Mass462.11
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(1R)-1-hydroxy-3-oxobutyl]benzoate hexafluorophosphate
SMILESCC(=O)C[C@@H](O)c1ccc(C(=O)OCCn2cc[n+](C)c2)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C17H21N2O4.F6P/c1-13(20)11-16(21)14-3-5-15(6-4-14)17(22)23-10-9-19-8-7-18(2)12-19;1-7(2,3,4,5)6/h3-8,12,16,21H,9-11H2,1-2H3;/q+1;-1/t16-;/m1./s1
InChIKeyYBQGBGIYSAKZQL-PKLMIRHRSA-N
XLogP4.56
TPSA72.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.33
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(2-methoxyphenyl)iminomethyl]benzoate hexafluorophosphate
CID 16752873
2-(3-methylimidazol-3-ium-1-yl)ethyl acetate
CID 154725832
2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate
CID 127029511
2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(3-methylbutylamino)benzoate
CID 139254848
2-(3-methylimidazol-3-ium-1-yl)ethyl 3-amino-4-(cyclopentylamino)benzoate
CID 54578968
2-(3-methylimidazol-3-ium-1-yl)ethyl 2-cyanoacetate tetrafluoroborate
CID 11659181
1-butyl-3-methylimidazol-3-ium;palladium(2+);diacetate;hexafluorophosphate
CID 51051367
(4S)-4-(4-fluorophenyl)-4-hydroxybutan-2-one
CID 93049323
methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate
CID 94590796
2-(3-methylimidazol-3-ium-1-yl)ethyl 4-(cyclopentylamino)-3-nitrobenzoate tetrafluoroborate
CID 54578965
dimethyl 5-[10-(3-methylimidazol-3-ium-1-yl)decoxy]benzene-1,3-dicarboxylate bromide
CID 87639035
3-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide
CID 15687231

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(1R)-1-hydroxy-3-oxobutyl]benzoate hexafluorophosphate?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(1R)-1-hydroxy-3-oxobutyl]benzoate hexafluorophosphate (CID 56649855) is 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(1R)-1-hydroxy-3-oxobutyl]benzoate hexafluorophosphate.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(1R)-1-hydroxy-3-oxobutyl]benzoate hexafluorophosphate?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(1R)-1-hydroxy-3-oxobutyl]benzoate hexafluorophosphate is CC(=O)C[C@@H](O)c1ccc(C(=O)OCCn2cc[n+](C)c2)cc1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(1R)-1-hydroxy-3-oxobutyl]benzoate hexafluorophosphate?
The InChIKey is YBQGBGIYSAKZQL-PKLMIRHRSA-N. The full InChI is InChI=1S/C17H21N2O4.F6P/c1-13(20)11-16(21)14-3-5-15(6-4-14)17(22)23-10-9-19-8-7-18(2)12-19;1-7(2,3,4,5)6/h3-8,12,16,21H,9-11H2,1-2H3;/q+1;-1/t16-;/m1./s1.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(1R)-1-hydroxy-3-oxobutyl]benzoate hexafluorophosphate?
2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(1R)-1-hydroxy-3-oxobutyl]benzoate hexafluorophosphate has a molecular weight of 462.33 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-3-ium-1-yl)ethyl 4-[(1R)-1-hydroxy-3-oxobutyl]benzoate hexafluorophosphate is sourced from PubChem (CID 56649855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).