diethyl-methyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)azanium

C13H14F15N2O+ — CID 175060828

IUPACdiethyl-methyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)azanium
SMILESCC[N+](C)(CC)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H13F15N2O/c1-4-30(3,5-2)29-6(31)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h4-5H2,1-3H3/p+1
InChIKeyKJWYLDBYCBJGFV-UHFFFAOYSA-O
MW499.24 g/mol
LogP4.88
Rot. Bonds9

About diethyl-methyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)azanium

diethyl-methyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)azanium (PubChem CID 175060828) has the molecular formula C13H14F15N2O+ and a molecular weight of 499.24 g/mol. Its IUPAC name is diethyl-methyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)azanium.

Molecular Properties

Compound Namediethyl-methyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)azanium
PubChem CID175060828
Molecular FormulaC13H14F15N2O+
Molecular Weight499.24 g/mol
Exact Mass499.09
IUPAC Namediethyl-methyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)azanium
SMILESCC[N+](C)(CC)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H13F15N2O/c1-4-30(3,5-2)29-6(31)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h4-5H2,1-3H3/p+1
InChIKeyKJWYLDBYCBJGFV-UHFFFAOYSA-O
XLogP4.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.24
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', '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-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)azanium?
The IUPAC name of diethyl-methyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)azanium (CID 175060828) is diethyl-methyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)azanium.
What is the SMILES notation for diethyl-methyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)azanium?
The canonical SMILES for diethyl-methyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)azanium is CC[N+](C)(CC)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of diethyl-methyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)azanium?
The InChIKey is KJWYLDBYCBJGFV-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H13F15N2O/c1-4-30(3,5-2)29-6(31)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h4-5H2,1-3H3/p+1.
What are the key properties of diethyl-methyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)azanium?
diethyl-methyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)azanium has a molecular weight of 499.24 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)azanium is sourced from PubChem (CID 175060828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).