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

C13H20F8INO — CID 138687381

IUPAC1-methyl-1-[1-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium iodide
SMILESCC(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)[N+]1(C)CCCCC1.[I-]
InChIInChI=1S/C13H20F8NO.HI/c1-9(22(2)6-4-3-5-7-22)23-8-11(16,17)13(20,21)12(18,19)10(14)15;/h9-10H,3-8H2,1-2H3;1H/q+1;/p-1
InChIKeyONTOFRIXCBLVEZ-UHFFFAOYSA-M
MW485.20 g/mol
LogP1.15
Rot. Bonds7

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

1-methyl-1-[1-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium iodide (PubChem CID 138687381) has the molecular formula C13H20F8INO and a molecular weight of 485.20 g/mol. Its IUPAC name is 1-methyl-1-[1-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium iodide.

Molecular Properties

Compound Name1-methyl-1-[1-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium iodide
PubChem CID138687381
Molecular FormulaC13H20F8INO
Molecular Weight485.20 g/mol
Exact Mass485.05
IUPAC Name1-methyl-1-[1-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium iodide
SMILESCC(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)[N+]1(C)CCCCC1.[I-]
InChIInChI=1S/C13H20F8NO.HI/c1-9(22(2)6-4-3-5-7-22)23-8-11(16,17)13(20,21)12(18,19)10(14)15;/h9-10H,3-8H2,1-2H3;1H/q+1;/p-1
InChIKeyONTOFRIXCBLVEZ-UHFFFAOYSA-M
XLogP1.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.20
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[1-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium iodide?
The IUPAC name of 1-methyl-1-[1-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium iodide (CID 138687381) is 1-methyl-1-[1-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium iodide.
What is the SMILES notation for 1-methyl-1-[1-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium iodide?
The canonical SMILES for 1-methyl-1-[1-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium iodide is CC(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)[N+]1(C)CCCCC1.[I-].
What is the InChIKey of 1-methyl-1-[1-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium iodide?
The InChIKey is ONTOFRIXCBLVEZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20F8NO.HI/c1-9(22(2)6-4-3-5-7-22)23-8-11(16,17)13(20,21)12(18,19)10(14)15;/h9-10H,3-8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-1-[1-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium iodide?
1-methyl-1-[1-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium iodide has a molecular weight of 485.20 g/mol, XLogP of 1.15, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[1-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium iodide is sourced from PubChem (CID 138687381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).