2-[5-[[6-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propyl-3-pyridinyl]oxy]-1-oxidopyridin-1-ium-2-yl]ethanol

C20H22F6N2O5 — CID 87198450

IUPAC2-[5-[[6-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propyl-3-pyridinyl]oxy]-1-oxidopyridin-1-ium-2-yl]ethanol
SMILESCCCc1nc(C(OCOC)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(CCO)[n+]([O-])c1
InChIInChI=1S/C20H22F6N2O5/c1-3-4-15-16(33-14-6-5-13(9-10-29)28(30)11-14)7-8-17(27-15)18(19(21,22)23,20(24,25)26)32-12-31-2/h5-8,11,29H,3-4,9-10,12H2,1-2H3
InChIKeyJKRGOCBNMJLVJF-UHFFFAOYSA-N
MW484.39 g/mol
LogP3.93
Rot. Bonds10

About 2-[5-[[6-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propyl-3-pyridinyl]oxy]-1-oxidopyridin-1-ium-2-yl]ethanol

2-[5-[[6-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propyl-3-pyridinyl]oxy]-1-oxidopyridin-1-ium-2-yl]ethanol (PubChem CID 87198450) has the molecular formula C20H22F6N2O5 and a molecular weight of 484.39 g/mol. Its IUPAC name is 2-[5-[[6-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propyl-3-pyridinyl]oxy]-1-oxidopyridin-1-ium-2-yl]ethanol.

Molecular Properties

Compound Name2-[5-[[6-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propyl-3-pyridinyl]oxy]-1-oxidopyridin-1-ium-2-yl]ethanol
PubChem CID87198450
Molecular FormulaC20H22F6N2O5
Molecular Weight484.39 g/mol
Exact Mass484.14
IUPAC Name2-[5-[[6-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propyl-3-pyridinyl]oxy]-1-oxidopyridin-1-ium-2-yl]ethanol
SMILESCCCc1nc(C(OCOC)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(CCO)[n+]([O-])c1
InChIInChI=1S/C20H22F6N2O5/c1-3-4-15-16(33-14-6-5-13(9-10-29)28(30)11-14)7-8-17(27-15)18(19(21,22)23,20(24,25)26)32-12-31-2/h5-8,11,29H,3-4,9-10,12H2,1-2H3
InChIKeyJKRGOCBNMJLVJF-UHFFFAOYSA-N
XLogP3.93
TPSA87.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.39
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[5-[[6-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propyl-3-pyridinyl]oxy]-1-oxidopyridin-1-ium-2-yl]ethanol 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 2-[5-[[6-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propyl-3-pyridinyl]oxy]-1-oxidopyridin-1-ium-2-yl]ethanol?
The IUPAC name of 2-[5-[[6-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propyl-3-pyridinyl]oxy]-1-oxidopyridin-1-ium-2-yl]ethanol (CID 87198450) is 2-[5-[[6-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propyl-3-pyridinyl]oxy]-1-oxidopyridin-1-ium-2-yl]ethanol.
What is the SMILES notation for 2-[5-[[6-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propyl-3-pyridinyl]oxy]-1-oxidopyridin-1-ium-2-yl]ethanol?
The canonical SMILES for 2-[5-[[6-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propyl-3-pyridinyl]oxy]-1-oxidopyridin-1-ium-2-yl]ethanol is CCCc1nc(C(OCOC)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(CCO)[n+]([O-])c1.
What is the InChIKey of 2-[5-[[6-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propyl-3-pyridinyl]oxy]-1-oxidopyridin-1-ium-2-yl]ethanol?
The InChIKey is JKRGOCBNMJLVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F6N2O5/c1-3-4-15-16(33-14-6-5-13(9-10-29)28(30)11-14)7-8-17(27-15)18(19(21,22)23,20(24,25)26)32-12-31-2/h5-8,11,29H,3-4,9-10,12H2,1-2H3.
What are the key properties of 2-[5-[[6-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propyl-3-pyridinyl]oxy]-1-oxidopyridin-1-ium-2-yl]ethanol?
2-[5-[[6-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propyl-3-pyridinyl]oxy]-1-oxidopyridin-1-ium-2-yl]ethanol has a molecular weight of 484.39 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[6-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propyl-3-pyridinyl]oxy]-1-oxidopyridin-1-ium-2-yl]ethanol is sourced from PubChem (CID 87198450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).