2-(2-amino-2,3,3,4,4,5,5-heptafluorohexoxy)ethyl-diethyl-methylazanium

C13H24F7N2O+ — CID 134276385

IUPAC2-(2-amino-2,3,3,4,4,5,5-heptafluorohexoxy)ethyl-diethyl-methylazanium
SMILESCC[N+](C)(CC)CCOCC(N)(F)C(F)(F)C(F)(F)C(C)(F)F
InChIInChI=1S/C13H24F7N2O/c1-5-22(4,6-2)7-8-23-9-11(16,21)13(19,20)12(17,18)10(3,14)15/h5-9,21H2,1-4H3/q+1
InChIKeyINTHUFABHHSLIH-UHFFFAOYSA-N
MW357.33 g/mol
LogP3.04
Rot. Bonds10

About 2-(2-amino-2,3,3,4,4,5,5-heptafluorohexoxy)ethyl-diethyl-methylazanium

2-(2-amino-2,3,3,4,4,5,5-heptafluorohexoxy)ethyl-diethyl-methylazanium (PubChem CID 134276385) has the molecular formula C13H24F7N2O+ and a molecular weight of 357.33 g/mol. Its IUPAC name is 2-(2-amino-2,3,3,4,4,5,5-heptafluorohexoxy)ethyl-diethyl-methylazanium.

Molecular Properties

Compound Name2-(2-amino-2,3,3,4,4,5,5-heptafluorohexoxy)ethyl-diethyl-methylazanium
PubChem CID134276385
Molecular FormulaC13H24F7N2O+
Molecular Weight357.33 g/mol
Exact Mass357.18
IUPAC Name2-(2-amino-2,3,3,4,4,5,5-heptafluorohexoxy)ethyl-diethyl-methylazanium
SMILESCC[N+](C)(CC)CCOCC(N)(F)C(F)(F)C(F)(F)C(C)(F)F
InChIInChI=1S/C13H24F7N2O/c1-5-22(4,6-2)7-8-23-9-11(16,21)13(19,20)12(17,18)10(3,14)15/h5-9,21H2,1-4H3/q+1
InChIKeyINTHUFABHHSLIH-UHFFFAOYSA-N
XLogP3.04
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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 2-(2-amino-2,3,3,4,4,5,5-heptafluorohexoxy)ethyl-diethyl-methylazanium?
The IUPAC name of 2-(2-amino-2,3,3,4,4,5,5-heptafluorohexoxy)ethyl-diethyl-methylazanium (CID 134276385) is 2-(2-amino-2,3,3,4,4,5,5-heptafluorohexoxy)ethyl-diethyl-methylazanium.
What is the SMILES notation for 2-(2-amino-2,3,3,4,4,5,5-heptafluorohexoxy)ethyl-diethyl-methylazanium?
The canonical SMILES for 2-(2-amino-2,3,3,4,4,5,5-heptafluorohexoxy)ethyl-diethyl-methylazanium is CC[N+](C)(CC)CCOCC(N)(F)C(F)(F)C(F)(F)C(C)(F)F.
What is the InChIKey of 2-(2-amino-2,3,3,4,4,5,5-heptafluorohexoxy)ethyl-diethyl-methylazanium?
The InChIKey is INTHUFABHHSLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F7N2O/c1-5-22(4,6-2)7-8-23-9-11(16,21)13(19,20)12(17,18)10(3,14)15/h5-9,21H2,1-4H3/q+1.
What are the key properties of 2-(2-amino-2,3,3,4,4,5,5-heptafluorohexoxy)ethyl-diethyl-methylazanium?
2-(2-amino-2,3,3,4,4,5,5-heptafluorohexoxy)ethyl-diethyl-methylazanium has a molecular weight of 357.33 g/mol, XLogP of 3.04, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2,3,3,4,4,5,5-heptafluorohexoxy)ethyl-diethyl-methylazanium is sourced from PubChem (CID 134276385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).