tris(tributyl-(4-ethyl-6,6,6-trifluorohexyl)azanium);phosphate

C60H123F9N3O4P — CID 178182530

IUPACtris(tributyl-(4-ethyl-6,6,6-trifluorohexyl)azanium);phosphate
SMILESCCCC[N+](CCCC)(CCCC)CCCC(CC)CC(F)(F)F.CCCC[N+](CCCC)(CCCC)CCCC(CC)CC(F)(F)F.CCCC[N+](CCCC)(CCCC)CCCC(CC)CC(F)(F)F.O=P([O-])([O-])[O-]
InChIInChI=1S/3C20H41F3N.H3O4P/c3*1-5-9-14-24(15-10-6-2,16-11-7-3)17-12-13-19(8-4)18-20(21,22)23;1-5(2,3)4/h3*19H,5-18H2,1-4H3;(H3,1,2,3,4)/q3*+1;/p-3
InChIKeyAFWHVHPMHZRWHX-UHFFFAOYSA-K
MW1152.62 g/mol
LogP18.06
Rot. Bonds45

About tris(tributyl-(4-ethyl-6,6,6-trifluorohexyl)azanium);phosphate

tris(tributyl-(4-ethyl-6,6,6-trifluorohexyl)azanium);phosphate (PubChem CID 178182530) has the molecular formula C60H123F9N3O4P and a molecular weight of 1152.62 g/mol. Its IUPAC name is tris(tributyl-(4-ethyl-6,6,6-trifluorohexyl)azanium);phosphate.

Molecular Properties

Compound Nametris(tributyl-(4-ethyl-6,6,6-trifluorohexyl)azanium);phosphate
PubChem CID178182530
Molecular FormulaC60H123F9N3O4P
Molecular Weight1152.62 g/mol
Exact Mass1151.91
IUPAC Nametris(tributyl-(4-ethyl-6,6,6-trifluorohexyl)azanium);phosphate
SMILESCCCC[N+](CCCC)(CCCC)CCCC(CC)CC(F)(F)F.CCCC[N+](CCCC)(CCCC)CCCC(CC)CC(F)(F)F.CCCC[N+](CCCC)(CCCC)CCCC(CC)CC(F)(F)F.O=P([O-])([O-])[O-]
InChIInChI=1S/3C20H41F3N.H3O4P/c3*1-5-9-14-24(15-10-6-2,16-11-7-3)17-12-13-19(8-4)18-20(21,22)23;1-5(2,3)4/h3*19H,5-18H2,1-4H3;(H3,1,2,3,4)/q3*+1;/p-3
InChIKeyAFWHVHPMHZRWHX-UHFFFAOYSA-K
XLogP18.06
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds45
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001152.62
LogP ≤ 518.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(4-ethyl-6,6,6-trifluorohexyl)phosphonic acid
CID 135236404
[difluoro(phosphonato)methyl]-hydroxyphosphinate;tris(tetrabutylazanium)
CID 15667206
4-ethyl-2,2-dimethylundecane
CID 57148290
2-ethylhexyl phosphate;bis(hexadecyl(trimethyl)azanium)
CID 19078835
dibutyl-(5-ethylnonyl)-(5-methyldecyl)azanium
CID 139407640
tris(dibutyl-[6-[dibutyl(ethyl)azaniumyl]hexyl]-ethylazanium) diphosphate
CID 22362194
bis(bis(2-ethylhexyl)phosphinate);chromium(2+)
CID 18626793
tris(2-ethylhexyl-dioxido-oxo-λ5-phosphane);molybdenum
CID 18365586
4,4-bis(1,1,2,2,2-pentafluoroethylsulfonyl)butyl-tributylazanium
CID 159665095
tris(bis(2-ethylhexyl) phosphate);lanthanum(3+)
CID 18461867
bis(2-ethylhexyl) phosphate;cobalt
CID 174438001
magnesium bis(2-ethylhexyl) phosphate
CID 23071492

Frequently Asked Questions

What is the IUPAC name of tris(tributyl-(4-ethyl-6,6,6-trifluorohexyl)azanium);phosphate?
The IUPAC name of tris(tributyl-(4-ethyl-6,6,6-trifluorohexyl)azanium);phosphate (CID 178182530) is tris(tributyl-(4-ethyl-6,6,6-trifluorohexyl)azanium);phosphate.
What is the SMILES notation for tris(tributyl-(4-ethyl-6,6,6-trifluorohexyl)azanium);phosphate?
The canonical SMILES for tris(tributyl-(4-ethyl-6,6,6-trifluorohexyl)azanium);phosphate is CCCC[N+](CCCC)(CCCC)CCCC(CC)CC(F)(F)F.CCCC[N+](CCCC)(CCCC)CCCC(CC)CC(F)(F)F.CCCC[N+](CCCC)(CCCC)CCCC(CC)CC(F)(F)F.O=P([O-])([O-])[O-].
What is the InChIKey of tris(tributyl-(4-ethyl-6,6,6-trifluorohexyl)azanium);phosphate?
The InChIKey is AFWHVHPMHZRWHX-UHFFFAOYSA-K. The full InChI is InChI=1S/3C20H41F3N.H3O4P/c3*1-5-9-14-24(15-10-6-2,16-11-7-3)17-12-13-19(8-4)18-20(21,22)23;1-5(2,3)4/h3*19H,5-18H2,1-4H3;(H3,1,2,3,4)/q3*+1;/p-3.
What are the key properties of tris(tributyl-(4-ethyl-6,6,6-trifluorohexyl)azanium);phosphate?
tris(tributyl-(4-ethyl-6,6,6-trifluorohexyl)azanium);phosphate has a molecular weight of 1152.62 g/mol, XLogP of 18.06, 45 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(tributyl-(4-ethyl-6,6,6-trifluorohexyl)azanium);phosphate is sourced from PubChem (CID 178182530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).