2-[4-[1-[[3,5-bis[[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanol hexahexafluorophosphate

C45H48F36N6O3P6 — CID 46889631

IUPAC2-[4-[1-[[3,5-bis[[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanol hexahexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.OCC[n+]1ccc(-c2cc[n+](Cc3cc(C[n+]4ccc(-c5cc[n+](CCO)cc5)cc4)cc(C[n+]4ccc(-c5cc[n+](CCO)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C45H48N6O3.6F6P/c52-28-25-46-13-1-40(2-14-46)43-7-19-49(20-8-43)34-37-31-38(35-50-21-9-44(10-22-50)41-3-15-47(16-4-41)26-29-53)33-39(32-37)36-51-23-11-45(12-24-51)42-5-17-48(18-6-42)27-30-54;6*1-7(2,3,4,5)6/h1-24,31-33,52-54H,25-30,34-36H2;;;;;;/q+6;6*-1
InChIKeyZMKPAMPSSUWQBA-UHFFFAOYSA-N
MW1590.69 g/mol
LogP22.83
Rot. Bonds15

About 2-[4-[1-[[3,5-bis[[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanol hexahexafluorophosphate

2-[4-[1-[[3,5-bis[[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanol hexahexafluorophosphate (PubChem CID 46889631) has the molecular formula C45H48F36N6O3P6 and a molecular weight of 1590.69 g/mol. Its IUPAC name is 2-[4-[1-[[3,5-bis[[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanol hexahexafluorophosphate.

Molecular Properties

Compound Name2-[4-[1-[[3,5-bis[[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanol hexahexafluorophosphate
PubChem CID46889631
Molecular FormulaC45H48F36N6O3P6
Molecular Weight1590.69 g/mol
Exact Mass1590.16
IUPAC Name2-[4-[1-[[3,5-bis[[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanol hexahexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.OCC[n+]1ccc(-c2cc[n+](Cc3cc(C[n+]4ccc(-c5cc[n+](CCO)cc5)cc4)cc(C[n+]4ccc(-c5cc[n+](CCO)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C45H48N6O3.6F6P/c52-28-25-46-13-1-40(2-14-46)43-7-19-49(20-8-43)34-37-31-38(35-50-21-9-44(10-22-50)41-3-15-47(16-4-41)26-29-53)33-39(32-37)36-51-23-11-45(12-24-51)42-5-17-48(18-6-42)27-30-54;6*1-7(2,3,4,5)6/h1-24,31-33,52-54H,25-30,34-36H2;;;;;;/q+6;6*-1
InChIKeyZMKPAMPSSUWQBA-UHFFFAOYSA-N
XLogP22.83
TPSA83.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001590.69
LogP ≤ 522.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[1-[[3,5-bis[[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanol hexahexafluorophosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[[3,5-bis[[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanol hexahexafluorophosphate?
The IUPAC name of 2-[4-[1-[[3,5-bis[[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanol hexahexafluorophosphate (CID 46889631) is 2-[4-[1-[[3,5-bis[[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanol hexahexafluorophosphate.
What is the SMILES notation for 2-[4-[1-[[3,5-bis[[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanol hexahexafluorophosphate?
The canonical SMILES for 2-[4-[1-[[3,5-bis[[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanol hexahexafluorophosphate is F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.OCC[n+]1ccc(-c2cc[n+](Cc3cc(C[n+]4ccc(-c5cc[n+](CCO)cc5)cc4)cc(C[n+]4ccc(-c5cc[n+](CCO)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of 2-[4-[1-[[3,5-bis[[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanol hexahexafluorophosphate?
The InChIKey is ZMKPAMPSSUWQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N6O3.6F6P/c52-28-25-46-13-1-40(2-14-46)43-7-19-49(20-8-43)34-37-31-38(35-50-21-9-44(10-22-50)41-3-15-47(16-4-41)26-29-53)33-39(32-37)36-51-23-11-45(12-24-51)42-5-17-48(18-6-42)27-30-54;6*1-7(2,3,4,5)6/h1-24,31-33,52-54H,25-30,34-36H2;;;;;;/q+6;6*-1.
What are the key properties of 2-[4-[1-[[3,5-bis[[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanol hexahexafluorophosphate?
2-[4-[1-[[3,5-bis[[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanol hexahexafluorophosphate has a molecular weight of 1590.69 g/mol, XLogP of 22.83, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[[3,5-bis[[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanol hexahexafluorophosphate is sourced from PubChem (CID 46889631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).