2-[3-[2-hydroxy-2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxyethyl]imidazol-3-ium-1-yl]-1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxyethanol hexafluorophosphate

C25H47F6N4O6P — CID 174618419

IUPAC2-[3-[2-hydroxy-2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxyethyl]imidazol-3-ium-1-yl]-1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxyethanol hexafluorophosphate
SMILESCC1(C)CC(OC(O)Cn2cc[n+](CC(O)OC3CC(C)(C)N(O)C(C)(C)C3)c2)CC(C)(C)N1O.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C25H47N4O6.F6P/c1-22(2)11-18(12-23(3,4)28(22)32)34-20(30)15-26-9-10-27(17-26)16-21(31)35-19-13-24(5,6)29(33)25(7,8)14-19;1-7(2,3,4,5)6/h9-10,17-21,30-33H,11-16H2,1-8H3;/q+1;-1
InChIKeyWFRICMXBNGDUTB-UHFFFAOYSA-N
MW644.64 g/mol
LogP5.65
Rot. Bonds8

About 2-[3-[2-hydroxy-2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxyethyl]imidazol-3-ium-1-yl]-1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxyethanol hexafluorophosphate

2-[3-[2-hydroxy-2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxyethyl]imidazol-3-ium-1-yl]-1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxyethanol hexafluorophosphate (PubChem CID 174618419) has the molecular formula C25H47F6N4O6P and a molecular weight of 644.64 g/mol. Its IUPAC name is 2-[3-[2-hydroxy-2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxyethyl]imidazol-3-ium-1-yl]-1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxyethanol hexafluorophosphate.

Molecular Properties

Compound Name2-[3-[2-hydroxy-2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxyethyl]imidazol-3-ium-1-yl]-1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxyethanol hexafluorophosphate
PubChem CID174618419
Molecular FormulaC25H47F6N4O6P
Molecular Weight644.64 g/mol
Exact Mass644.31
IUPAC Name2-[3-[2-hydroxy-2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxyethyl]imidazol-3-ium-1-yl]-1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxyethanol hexafluorophosphate
SMILESCC1(C)CC(OC(O)Cn2cc[n+](CC(O)OC3CC(C)(C)N(O)C(C)(C)C3)c2)CC(C)(C)N1O.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C25H47N4O6.F6P/c1-22(2)11-18(12-23(3,4)28(22)32)34-20(30)15-26-9-10-27(17-26)16-21(31)35-19-13-24(5,6)29(33)25(7,8)14-19;1-7(2,3,4,5)6/h9-10,17-21,30-33H,11-16H2,1-8H3;/q+1;-1
InChIKeyWFRICMXBNGDUTB-UHFFFAOYSA-N
XLogP5.65
TPSA114.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.64
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-hydroxy-2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxyethyl]imidazol-3-ium-1-yl]-1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxyethanol hexafluorophosphate?
The IUPAC name of 2-[3-[2-hydroxy-2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxyethyl]imidazol-3-ium-1-yl]-1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxyethanol hexafluorophosphate (CID 174618419) is 2-[3-[2-hydroxy-2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxyethyl]imidazol-3-ium-1-yl]-1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxyethanol hexafluorophosphate.
What is the SMILES notation for 2-[3-[2-hydroxy-2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxyethyl]imidazol-3-ium-1-yl]-1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxyethanol hexafluorophosphate?
The canonical SMILES for 2-[3-[2-hydroxy-2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxyethyl]imidazol-3-ium-1-yl]-1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxyethanol hexafluorophosphate is CC1(C)CC(OC(O)Cn2cc[n+](CC(O)OC3CC(C)(C)N(O)C(C)(C)C3)c2)CC(C)(C)N1O.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 2-[3-[2-hydroxy-2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxyethyl]imidazol-3-ium-1-yl]-1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxyethanol hexafluorophosphate?
The InChIKey is WFRICMXBNGDUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47N4O6.F6P/c1-22(2)11-18(12-23(3,4)28(22)32)34-20(30)15-26-9-10-27(17-26)16-21(31)35-19-13-24(5,6)29(33)25(7,8)14-19;1-7(2,3,4,5)6/h9-10,17-21,30-33H,11-16H2,1-8H3;/q+1;-1.
What are the key properties of 2-[3-[2-hydroxy-2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxyethyl]imidazol-3-ium-1-yl]-1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxyethanol hexafluorophosphate?
2-[3-[2-hydroxy-2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxyethyl]imidazol-3-ium-1-yl]-1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxyethanol hexafluorophosphate has a molecular weight of 644.64 g/mol, XLogP of 5.65, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-hydroxy-2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxyethyl]imidazol-3-ium-1-yl]-1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxyethanol hexafluorophosphate is sourced from PubChem (CID 174618419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).