[(2S)-1-docosoxy-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate

C27H52F3NO4 — CID 86655002

IUPAC[(2S)-1-docosoxy-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)[C@H](C)[NH3+].O=C([O-])C(F)(F)F
InChIInChI=1S/C25H51NO2.C2HF3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-25(27)24(2)26;3-2(4,5)1(6)7/h24H,3-23,26H2,1-2H3;(H,6,7)/t24-;/m0./s1
InChIKeyUULMFTLAKJUUDR-JIDHJSLPSA-N
MW511.71 g/mol
LogP6.28
Rot. Bonds22

About [(2S)-1-docosoxy-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate

[(2S)-1-docosoxy-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate (PubChem CID 86655002) has the molecular formula C27H52F3NO4 and a molecular weight of 511.71 g/mol. Its IUPAC name is [(2S)-1-docosoxy-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S)-1-docosoxy-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate
PubChem CID86655002
Molecular FormulaC27H52F3NO4
Molecular Weight511.71 g/mol
Exact Mass511.38
IUPAC Name[(2S)-1-docosoxy-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)[C@H](C)[NH3+].O=C([O-])C(F)(F)F
InChIInChI=1S/C25H51NO2.C2HF3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-25(27)24(2)26;3-2(4,5)1(6)7/h24H,3-23,26H2,1-2H3;(H,6,7)/t24-;/m0./s1
InChIKeyUULMFTLAKJUUDR-JIDHJSLPSA-N
XLogP6.28
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.71
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tricosyl 2,2,2-trifluoroacetate
CID 14574257
tetracosyl 2,2,2-trifluoroacetate
CID 91692950
octyl 2,2,2-trifluoroacetate
CID 520219
dodecyl carbonate;methylazanium
CID 141334888
heptyl 2-aminopropanoate
CID 14657662
heptadecyl (2S)-2-aminopropanoate
CID 122384608
dodecyl benzoate;nickel(2+);bis(2,2,2-trifluoroacetate)
CID 161352792
sodium;dodecyl 2,2,2-trifluoroacetate;hydride
CID 175457015
2,2-difluoro-2-nonoxyacetate
CID 164747328
2-(1-hexoxy-1-oxopropan-2-yl)hexanoic acid
CID 141208377
butyl 2-(trifluoromethyl)octanoate
CID 87943129
dihexyl 2,2-difluoropropanedioate
CID 154336764

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-docosoxy-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [(2S)-1-docosoxy-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate (CID 86655002) is [(2S)-1-docosoxy-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S)-1-docosoxy-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(2S)-1-docosoxy-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate is CCCCCCCCCCCCCCCCCCCCCCOC(=O)[C@H](C)[NH3+].O=C([O-])C(F)(F)F.
What is the InChIKey of [(2S)-1-docosoxy-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate?
The InChIKey is UULMFTLAKJUUDR-JIDHJSLPSA-N. The full InChI is InChI=1S/C25H51NO2.C2HF3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-25(27)24(2)26;3-2(4,5)1(6)7/h24H,3-23,26H2,1-2H3;(H,6,7)/t24-;/m0./s1.
What are the key properties of [(2S)-1-docosoxy-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate?
[(2S)-1-docosoxy-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate has a molecular weight of 511.71 g/mol, XLogP of 6.28, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-docosoxy-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 86655002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).