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

C13H22F8NO+ — CID 134276377

IUPACdiethyl-methyl-[2-(2,2,3,3,4,4,5,5-octafluorohexoxy)ethyl]azanium
SMILESCC[N+](C)(CC)CCOCC(F)(F)C(F)(F)C(F)(F)C(C)(F)F
InChIInChI=1S/C13H22F8NO/c1-5-22(4,6-2)7-8-23-9-11(16,17)13(20,21)12(18,19)10(3,14)15/h5-9H2,1-4H3/q+1
InChIKeyCRSMDGJDXYVYPX-UHFFFAOYSA-N
MW360.31 g/mol
LogP4.05
Rot. Bonds10

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

diethyl-methyl-[2-(2,2,3,3,4,4,5,5-octafluorohexoxy)ethyl]azanium (PubChem CID 134276377) has the molecular formula C13H22F8NO+ and a molecular weight of 360.31 g/mol. Its IUPAC name is diethyl-methyl-[2-(2,2,3,3,4,4,5,5-octafluorohexoxy)ethyl]azanium.

Molecular Properties

Compound Namediethyl-methyl-[2-(2,2,3,3,4,4,5,5-octafluorohexoxy)ethyl]azanium
PubChem CID134276377
Molecular FormulaC13H22F8NO+
Molecular Weight360.31 g/mol
Exact Mass360.16
IUPAC Namediethyl-methyl-[2-(2,2,3,3,4,4,5,5-octafluorohexoxy)ethyl]azanium
SMILESCC[N+](C)(CC)CCOCC(F)(F)C(F)(F)C(F)(F)C(C)(F)F
InChIInChI=1S/C13H22F8NO/c1-5-22(4,6-2)7-8-23-9-11(16,17)13(20,21)12(18,19)10(3,14)15/h5-9H2,1-4H3/q+1
InChIKeyCRSMDGJDXYVYPX-UHFFFAOYSA-N
XLogP4.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-octafluorohexoxy)ethyl]azanium?
The IUPAC name of diethyl-methyl-[2-(2,2,3,3,4,4,5,5-octafluorohexoxy)ethyl]azanium (CID 134276377) is diethyl-methyl-[2-(2,2,3,3,4,4,5,5-octafluorohexoxy)ethyl]azanium.
What is the SMILES notation for diethyl-methyl-[2-(2,2,3,3,4,4,5,5-octafluorohexoxy)ethyl]azanium?
The canonical SMILES for diethyl-methyl-[2-(2,2,3,3,4,4,5,5-octafluorohexoxy)ethyl]azanium is CC[N+](C)(CC)CCOCC(F)(F)C(F)(F)C(F)(F)C(C)(F)F.
What is the InChIKey of diethyl-methyl-[2-(2,2,3,3,4,4,5,5-octafluorohexoxy)ethyl]azanium?
The InChIKey is CRSMDGJDXYVYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F8NO/c1-5-22(4,6-2)7-8-23-9-11(16,17)13(20,21)12(18,19)10(3,14)15/h5-9H2,1-4H3/q+1.
What are the key properties of diethyl-methyl-[2-(2,2,3,3,4,4,5,5-octafluorohexoxy)ethyl]azanium?
diethyl-methyl-[2-(2,2,3,3,4,4,5,5-octafluorohexoxy)ethyl]azanium has a molecular weight of 360.31 g/mol, XLogP of 4.05, 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-octafluorohexoxy)ethyl]azanium is sourced from PubChem (CID 134276377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).