1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium

C13H20F8NO+ — CID 134276374

IUPAC1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium
SMILESC[N+]1(CCOCC(F)(F)C(F)(F)C(F)(F)C(F)F)CCCCC1
InChIInChI=1S/C13H20F8NO/c1-22(5-3-2-4-6-22)7-8-23-9-11(16,17)13(20,21)12(18,19)10(14)15/h10H,2-9H2,1H3/q+1
InChIKeyODKJHFLLHPHEKS-UHFFFAOYSA-N
MW358.29 g/mol
LogP3.80
Rot. Bonds8

About 1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium

1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium (PubChem CID 134276374) has the molecular formula C13H20F8NO+ and a molecular weight of 358.29 g/mol. Its IUPAC name is 1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium.

Molecular Properties

Compound Name1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium
PubChem CID134276374
Molecular FormulaC13H20F8NO+
Molecular Weight358.29 g/mol
Exact Mass358.14
IUPAC Name1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium
SMILESC[N+]1(CCOCC(F)(F)C(F)(F)C(F)(F)C(F)F)CCCCC1
InChIInChI=1S/C13H20F8NO/c1-22(5-3-2-4-6-22)7-8-23-9-11(16,17)13(20,21)12(18,19)10(14)15/h10H,2-9H2,1H3/q+1
InChIKeyODKJHFLLHPHEKS-UHFFFAOYSA-N
XLogP3.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 53.80
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 1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium?
The IUPAC name of 1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium (CID 134276374) is 1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium.
What is the SMILES notation for 1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium?
The canonical SMILES for 1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium is C[N+]1(CCOCC(F)(F)C(F)(F)C(F)(F)C(F)F)CCCCC1.
What is the InChIKey of 1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium?
The InChIKey is ODKJHFLLHPHEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F8NO/c1-22(5-3-2-4-6-22)7-8-23-9-11(16,17)13(20,21)12(18,19)10(14)15/h10H,2-9H2,1H3/q+1.
What are the key properties of 1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium?
1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium has a molecular weight of 358.29 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium is sourced from PubChem (CID 134276374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).