tetrabutylazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;iodide

C20H36F6INO3 — CID 21294986

IUPACtetrabutylazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;iodide
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C(OC(=O)C(F)(F)F)C(F)(F)F.[I-]
InChIInChI=1S/C16H36N.C4F6O3.HI/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;5-3(6,7)1(11)13-2(12)4(8,9)10;/h5-16H2,1-4H3;;1H/q+1;;/p-1
InChIKeyDBKDDBNOWDCOTO-UHFFFAOYSA-M
MW579.40 g/mol
LogP3.19
Rot. Bonds12

About tetrabutylazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;iodide

tetrabutylazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;iodide (PubChem CID 21294986) has the molecular formula C20H36F6INO3 and a molecular weight of 579.40 g/mol. Its IUPAC name is tetrabutylazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;iodide.

Molecular Properties

Compound Nametetrabutylazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;iodide
PubChem CID21294986
Molecular FormulaC20H36F6INO3
Molecular Weight579.40 g/mol
Exact Mass579.16
IUPAC Nametetrabutylazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;iodide
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C(OC(=O)C(F)(F)F)C(F)(F)F.[I-]
InChIInChI=1S/C16H36N.C4F6O3.HI/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;5-3(6,7)1(11)13-2(12)4(8,9)10;/h5-16H2,1-4H3;;1H/q+1;;/p-1
InChIKeyDBKDDBNOWDCOTO-UHFFFAOYSA-M
XLogP3.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.40
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrabutylazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;iodide?
The IUPAC name of tetrabutylazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;iodide (CID 21294986) is tetrabutylazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;iodide.
What is the SMILES notation for tetrabutylazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;iodide?
The canonical SMILES for tetrabutylazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;iodide is CCCC[N+](CCCC)(CCCC)CCCC.O=C(OC(=O)C(F)(F)F)C(F)(F)F.[I-].
What is the InChIKey of tetrabutylazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;iodide?
The InChIKey is DBKDDBNOWDCOTO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C4F6O3.HI/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;5-3(6,7)1(11)13-2(12)4(8,9)10;/h5-16H2,1-4H3;;1H/q+1;;/p-1.
What are the key properties of tetrabutylazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;iodide?
tetrabutylazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;iodide has a molecular weight of 579.40 g/mol, XLogP of 3.19, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabutylazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;iodide is sourced from PubChem (CID 21294986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).