2-[4-[2-[4-[4-[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]ethanol dichloride

C36H26Cl2F10N4O4 — CID 56839384

IUPAC2-[4-[2-[4-[4-[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]ethanol dichloride
SMILESOCC[n+]1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc(-c6cc[n+](CCO)cc6)c(C(F)(F)C(F)(F)F)o5)cc4)cc3)oc2C(F)(F)C(F)(F)F)cc1.[Cl-].[Cl-]
InChIInChI=1S/C36H26F10N4O4.2ClH/c37-33(38,35(41,42)43)29-27(23-9-13-49(14-10-23)17-19-51)47-31(53-29)25-5-1-21(2-6-25)22-3-7-26(8-4-22)32-48-28(24-11-15-50(16-12-24)18-20-52)30(54-32)34(39,40)36(44,45)46;;/h1-16,51-52H,17-20H2;2*1H/q+2;;/p-2
InChIKeyVVMLAJQXDPBDLN-UHFFFAOYSA-L
MW839.51 g/mol
LogP1.87
Rot. Bonds11

About 2-[4-[2-[4-[4-[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]ethanol dichloride

2-[4-[2-[4-[4-[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]ethanol dichloride (PubChem CID 56839384) has the molecular formula C36H26Cl2F10N4O4 and a molecular weight of 839.51 g/mol. Its IUPAC name is 2-[4-[2-[4-[4-[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]ethanol dichloride.

Molecular Properties

Compound Name2-[4-[2-[4-[4-[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]ethanol dichloride
PubChem CID56839384
Molecular FormulaC36H26Cl2F10N4O4
Molecular Weight839.51 g/mol
Exact Mass838.12
IUPAC Name2-[4-[2-[4-[4-[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]ethanol dichloride
SMILESOCC[n+]1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc(-c6cc[n+](CCO)cc6)c(C(F)(F)C(F)(F)F)o5)cc4)cc3)oc2C(F)(F)C(F)(F)F)cc1.[Cl-].[Cl-]
InChIInChI=1S/C36H26F10N4O4.2ClH/c37-33(38,35(41,42)43)29-27(23-9-13-49(14-10-23)17-19-51)47-31(53-29)25-5-1-21(2-6-25)22-3-7-26(8-4-22)32-48-28(24-11-15-50(16-12-24)18-20-52)30(54-32)34(39,40)36(44,45)46;;/h1-16,51-52H,17-20H2;2*1H/q+2;;/p-2
InChIKeyVVMLAJQXDPBDLN-UHFFFAOYSA-L
XLogP1.87
TPSA100.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500839.51
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[4-[2-[4-[4-[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]ethanol dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[4-[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]ethanol dichloride?
The IUPAC name of 2-[4-[2-[4-[4-[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]ethanol dichloride (CID 56839384) is 2-[4-[2-[4-[4-[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]ethanol dichloride.
What is the SMILES notation for 2-[4-[2-[4-[4-[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]ethanol dichloride?
The canonical SMILES for 2-[4-[2-[4-[4-[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]ethanol dichloride is OCC[n+]1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc(-c6cc[n+](CCO)cc6)c(C(F)(F)C(F)(F)F)o5)cc4)cc3)oc2C(F)(F)C(F)(F)F)cc1.[Cl-].[Cl-].
What is the InChIKey of 2-[4-[2-[4-[4-[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]ethanol dichloride?
The InChIKey is VVMLAJQXDPBDLN-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H26F10N4O4.2ClH/c37-33(38,35(41,42)43)29-27(23-9-13-49(14-10-23)17-19-51)47-31(53-29)25-5-1-21(2-6-25)22-3-7-26(8-4-22)32-48-28(24-11-15-50(16-12-24)18-20-52)30(54-32)34(39,40)36(44,45)46;;/h1-16,51-52H,17-20H2;2*1H/q+2;;/p-2.
What are the key properties of 2-[4-[2-[4-[4-[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]ethanol dichloride?
2-[4-[2-[4-[4-[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]ethanol dichloride has a molecular weight of 839.51 g/mol, XLogP of 1.87, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[4-[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]ethanol dichloride is sourced from PubChem (CID 56839384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).