1-[4-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol

C22H30F16N2O4+2 — CID 58194915

IUPAC1-[4-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol
SMILESOC(COCC(F)(F)C(F)(F)C(F)(F)C(F)F)C[N+]12CC[N+](CC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)F)(CC1)CC2
InChIInChI=1S/C22H30F16N2O4/c23-15(24)19(31,32)21(35,36)17(27,28)11-43-9-13(41)7-39-1-2-40(5-3-39,6-4-39)8-14(42)10-44-12-18(29,30)22(37,38)20(33,34)16(25)26/h13-16,41-42H,1-12H2/q+2
InChIKeyXCWSYRYIKUFHIO-UHFFFAOYSA-N
MW690.46 g/mol
LogP3.74
Rot. Bonds18

About 1-[4-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol

1-[4-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol (PubChem CID 58194915) has the molecular formula C22H30F16N2O4+2 and a molecular weight of 690.46 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol
PubChem CID58194915
Molecular FormulaC22H30F16N2O4+2
Molecular Weight690.46 g/mol
Exact Mass690.19
IUPAC Name1-[4-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol
SMILESOC(COCC(F)(F)C(F)(F)C(F)(F)C(F)F)C[N+]12CC[N+](CC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)F)(CC1)CC2
InChIInChI=1S/C22H30F16N2O4/c23-15(24)19(31,32)21(35,36)17(27,28)11-43-9-13(41)7-39-1-2-40(5-3-39,6-4-39)8-14(42)10-44-12-18(29,30)22(37,38)20(33,34)16(25)26/h13-16,41-42H,1-12H2/q+2
InChIKeyXCWSYRYIKUFHIO-UHFFFAOYSA-N
XLogP3.74
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.46
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[4-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol?
The IUPAC name of 1-[4-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol (CID 58194915) is 1-[4-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol.
What is the SMILES notation for 1-[4-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol?
The canonical SMILES for 1-[4-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol is OC(COCC(F)(F)C(F)(F)C(F)(F)C(F)F)C[N+]12CC[N+](CC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)F)(CC1)CC2.
What is the InChIKey of 1-[4-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol?
The InChIKey is XCWSYRYIKUFHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F16N2O4/c23-15(24)19(31,32)21(35,36)17(27,28)11-43-9-13(41)7-39-1-2-40(5-3-39,6-4-39)8-14(42)10-44-12-18(29,30)22(37,38)20(33,34)16(25)26/h13-16,41-42H,1-12H2/q+2.
What are the key properties of 1-[4-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol?
1-[4-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol has a molecular weight of 690.46 g/mol, XLogP of 3.74, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol is sourced from PubChem (CID 58194915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).