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

C15H20F15IN2O — CID 175060827

IUPACdiethyl-methyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)azanium;ethane;iodide
SMILESCC.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.[I-]
InChIInChI=1S/C13H13F15N2O.C2H6.HI/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;1-2;/h4-5H2,1-3H3;1-2H3;1H
InChIKeyPXJGTBZCDSWEKT-UHFFFAOYSA-N
MW656.21 g/mol
LogP2.91
Rot. Bonds9

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

diethyl-methyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)azanium;ethane;iodide (PubChem CID 175060827) has the molecular formula C15H20F15IN2O and a molecular weight of 656.21 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;ethane;iodide.

Molecular Properties

Compound Namediethyl-methyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)azanium;ethane;iodide
PubChem CID175060827
Molecular FormulaC15H20F15IN2O
Molecular Weight656.21 g/mol
Exact Mass656.04
IUPAC Namediethyl-methyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)azanium;ethane;iodide
SMILESCC.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.[I-]
InChIInChI=1S/C13H13F15N2O.C2H6.HI/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;1-2;/h4-5H2,1-3H3;1-2H3;1H
InChIKeyPXJGTBZCDSWEKT-UHFFFAOYSA-N
XLogP2.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.21
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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;ethane;iodide?
The IUPAC name of diethyl-methyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)azanium;ethane;iodide (CID 175060827) is diethyl-methyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)azanium;ethane;iodide.
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;ethane;iodide?
The canonical SMILES for diethyl-methyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)azanium;ethane;iodide is CC.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.[I-].
What is the InChIKey of diethyl-methyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)azanium;ethane;iodide?
The InChIKey is PXJGTBZCDSWEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F15N2O.C2H6.HI/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;1-2;/h4-5H2,1-3H3;1-2H3;1H.
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;ethane;iodide?
diethyl-methyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)azanium;ethane;iodide has a molecular weight of 656.21 g/mol, XLogP of 2.91, 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;ethane;iodide is sourced from PubChem (CID 175060827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).