9-hydroxy-9-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)decan-3-one;2,2,2-trifluoroacetate

C25H29F3N2O4 — CID 87379150

IUPAC9-hydroxy-9-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)decan-3-one;2,2,2-trifluoroacetate
SMILESCCC(=O)CCCCCC(C)(O)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H28N2O2.C2HF3O2/c1-3-20(26)11-5-4-8-14-23(2,27)22-24-16-21(25-22)19-13-12-17-9-6-7-10-18(17)15-19;3-2(4,5)1(6)7/h6-7,9-10,12-13,15-16,27H,3-5,8,11,14H2,1-2H3,(H,24,25);(H,6,7)
InChIKeyBLFFQTPPEFAGAX-UHFFFAOYSA-N
MW478.51 g/mol
LogP3.09
Rot. Bonds9

About 9-hydroxy-9-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)decan-3-one;2,2,2-trifluoroacetate

9-hydroxy-9-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)decan-3-one;2,2,2-trifluoroacetate (PubChem CID 87379150) has the molecular formula C25H29F3N2O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is 9-hydroxy-9-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)decan-3-one;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name9-hydroxy-9-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)decan-3-one;2,2,2-trifluoroacetate
PubChem CID87379150
Molecular FormulaC25H29F3N2O4
Molecular Weight478.51 g/mol
Exact Mass478.21
IUPAC Name9-hydroxy-9-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)decan-3-one;2,2,2-trifluoroacetate
SMILESCCC(=O)CCCCCC(C)(O)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H28N2O2.C2HF3O2/c1-3-20(26)11-5-4-8-14-23(2,27)22-24-16-21(25-22)19-13-12-17-9-6-7-10-18(17)15-19;3-2(4,5)1(6)7/h6-7,9-10,12-13,15-16,27H,3-5,8,11,14H2,1-2H3,(H,24,25);(H,6,7)
InChIKeyBLFFQTPPEFAGAX-UHFFFAOYSA-N
XLogP3.09
TPSA106.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]methanesulfonamide;2,2,2-trifluoroacetate
CID 87331666
methyl-[2-methyl-1-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-1-oxopropan-2-yl]azanium;bis(2,2,2-trifluoroacetate)
CID 87332190
2-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-8-oxo-N-(1,3-thiazol-2-yl)decanamide;2,2,2-trifluoroacetate
CID 87379184
diethylamino-[3-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]amino]-3-oxopropyl]azanium;bis(2,2,2-trifluoroacetate)
CID 141254994
2-(benzotriazol-1-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxononyl]acetamide;2,2,2-trifluoroacetate
CID 87331507
(7S)-7-(dimethylsulfamoylamino)-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanoic acid;2,2,2-trifluoroacetate
CID 87331728
dimethyl-[2-methyl-1-[[(1S)-1-(5-naphthalen-2-yl-1,3-oxazol-2-yl)-7-oxononyl]amino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate
CID 87331646
(3R)-1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]pyrrolidin-1-ium-3-carboxamide;bis(2,2,2-trifluoroacetate)
CID 87331937
N-[(1S)-7-[methoxy(methyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxoheptyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)
CID 87332186
N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-1-ium-2-yl)nonyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate)
CID 87331948
(3S)-1-methyl-N-[(1S)-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxononyl]pyrrolidin-1-ium-3-carboxamide;2,2,2-trifluoroacetate
CID 87331697
2-(5-ethoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]acetamide;2,2,2-trifluoroacetate
CID 87331248

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-9-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)decan-3-one;2,2,2-trifluoroacetate?
The IUPAC name of 9-hydroxy-9-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)decan-3-one;2,2,2-trifluoroacetate (CID 87379150) is 9-hydroxy-9-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)decan-3-one;2,2,2-trifluoroacetate.
What is the SMILES notation for 9-hydroxy-9-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)decan-3-one;2,2,2-trifluoroacetate?
The canonical SMILES for 9-hydroxy-9-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)decan-3-one;2,2,2-trifluoroacetate is CCC(=O)CCCCCC(C)(O)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of 9-hydroxy-9-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)decan-3-one;2,2,2-trifluoroacetate?
The InChIKey is BLFFQTPPEFAGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2.C2HF3O2/c1-3-20(26)11-5-4-8-14-23(2,27)22-24-16-21(25-22)19-13-12-17-9-6-7-10-18(17)15-19;3-2(4,5)1(6)7/h6-7,9-10,12-13,15-16,27H,3-5,8,11,14H2,1-2H3,(H,24,25);(H,6,7).
What are the key properties of 9-hydroxy-9-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)decan-3-one;2,2,2-trifluoroacetate?
9-hydroxy-9-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)decan-3-one;2,2,2-trifluoroacetate has a molecular weight of 478.51 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-9-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)decan-3-one;2,2,2-trifluoroacetate is sourced from PubChem (CID 87379150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).