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

C12H18F8INO — CID 138687385

IUPAC1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]pyrrolidin-1-ium iodide
SMILESC[N+]1(CCOCC(F)(F)C(F)(F)C(F)(F)C(F)F)CCCC1.[I-]
InChIInChI=1S/C12H18F8NO.HI/c1-21(4-2-3-5-21)6-7-22-8-10(15,16)12(19,20)11(17,18)9(13)14;/h9H,2-8H2,1H3;1H/q+1;/p-1
InChIKeyNVKJYGGEKCHLHZ-UHFFFAOYSA-M
MW471.17 g/mol
LogP0.42
Rot. Bonds8

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

1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]pyrrolidin-1-ium iodide (PubChem CID 138687385) has the molecular formula C12H18F8INO and a molecular weight of 471.17 g/mol. Its IUPAC name is 1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]pyrrolidin-1-ium iodide.

Molecular Properties

Compound Name1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]pyrrolidin-1-ium iodide
PubChem CID138687385
Molecular FormulaC12H18F8INO
Molecular Weight471.17 g/mol
Exact Mass471.03
IUPAC Name1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]pyrrolidin-1-ium iodide
SMILESC[N+]1(CCOCC(F)(F)C(F)(F)C(F)(F)C(F)F)CCCC1.[I-]
InChIInChI=1S/C12H18F8NO.HI/c1-21(4-2-3-5-21)6-7-22-8-10(15,16)12(19,20)11(17,18)9(13)14;/h9H,2-8H2,1H3;1H/q+1;/p-1
InChIKeyNVKJYGGEKCHLHZ-UHFFFAOYSA-M
XLogP0.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.17
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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]pyrrolidin-1-ium iodide?
The IUPAC name of 1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]pyrrolidin-1-ium iodide (CID 138687385) is 1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]pyrrolidin-1-ium iodide.
What is the SMILES notation for 1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]pyrrolidin-1-ium iodide?
The canonical SMILES for 1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]pyrrolidin-1-ium iodide is C[N+]1(CCOCC(F)(F)C(F)(F)C(F)(F)C(F)F)CCCC1.[I-].
What is the InChIKey of 1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]pyrrolidin-1-ium iodide?
The InChIKey is NVKJYGGEKCHLHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18F8NO.HI/c1-21(4-2-3-5-21)6-7-22-8-10(15,16)12(19,20)11(17,18)9(13)14;/h9H,2-8H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]pyrrolidin-1-ium iodide?
1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]pyrrolidin-1-ium iodide has a molecular weight of 471.17 g/mol, XLogP of 0.42, 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]pyrrolidin-1-ium iodide is sourced from PubChem (CID 138687385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).