diethyl-methyl-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]azanium iodide

C12H20F8INO — CID 138687373

IUPACdiethyl-methyl-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]azanium iodide
SMILESCC[N+](C)(CC)CCOCC(F)(F)C(F)(F)C(F)(F)C(F)F.[I-]
InChIInChI=1S/C12H20F8NO.HI/c1-4-21(3,5-2)6-7-22-8-10(15,16)12(19,20)11(17,18)9(13)14;/h9H,4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyZVDAGXSBWYUXQX-UHFFFAOYSA-M
MW473.19 g/mol
LogP0.66
Rot. Bonds10

About diethyl-methyl-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]azanium iodide

diethyl-methyl-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]azanium iodide (PubChem CID 138687373) has the molecular formula C12H20F8INO and a molecular weight of 473.19 g/mol. Its IUPAC name is diethyl-methyl-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]azanium iodide.

Molecular Properties

Compound Namediethyl-methyl-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]azanium iodide
PubChem CID138687373
Molecular FormulaC12H20F8INO
Molecular Weight473.19 g/mol
Exact Mass473.05
IUPAC Namediethyl-methyl-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]azanium iodide
SMILESCC[N+](C)(CC)CCOCC(F)(F)C(F)(F)C(F)(F)C(F)F.[I-]
InChIInChI=1S/C12H20F8NO.HI/c1-4-21(3,5-2)6-7-22-8-10(15,16)12(19,20)11(17,18)9(13)14;/h9H,4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyZVDAGXSBWYUXQX-UHFFFAOYSA-M
XLogP0.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.19
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-methyl-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]azanium iodide?
The IUPAC name of diethyl-methyl-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]azanium iodide (CID 138687373) is diethyl-methyl-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]azanium iodide.
What is the SMILES notation for diethyl-methyl-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]azanium iodide?
The canonical SMILES for diethyl-methyl-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]azanium iodide is CC[N+](C)(CC)CCOCC(F)(F)C(F)(F)C(F)(F)C(F)F.[I-].
What is the InChIKey of diethyl-methyl-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]azanium iodide?
The InChIKey is ZVDAGXSBWYUXQX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20F8NO.HI/c1-4-21(3,5-2)6-7-22-8-10(15,16)12(19,20)11(17,18)9(13)14;/h9H,4-8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of diethyl-methyl-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]azanium iodide?
diethyl-methyl-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]azanium iodide has a molecular weight of 473.19 g/mol, XLogP of 0.66, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]azanium iodide is sourced from PubChem (CID 138687373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).