1-[4-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol

C22H32F16N2O4+2 — CID 58194900

IUPAC1-[4-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol
SMILESC[N+]1(CC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC[N+](C)(CC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC1
InChIInChI=1S/C22H32F16N2O4/c1-39(7-13(41)9-43-11-17(27,28)21(35,36)19(31,32)15(23)24)3-5-40(2,6-4-39)8-14(42)10-44-12-18(29,30)22(37,38)20(33,34)16(25)26/h13-16,41-42H,3-12H2,1-2H3/q+2
InChIKeyINXHPFGAFBDZOO-UHFFFAOYSA-N
MW692.48 g/mol
LogP3.99
Rot. Bonds18

About 1-[4-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-1,4-dimethylpiperazine-1,4-diium-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-dimethylpiperazine-1,4-diium-1-yl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol (PubChem CID 58194900) has the molecular formula C22H32F16N2O4+2 and a molecular weight of 692.48 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-1,4-dimethylpiperazine-1,4-diium-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-dimethylpiperazine-1,4-diium-1-yl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol
PubChem CID58194900
Molecular FormulaC22H32F16N2O4+2
Molecular Weight692.48 g/mol
Exact Mass692.21
IUPAC Name1-[4-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol
SMILESC[N+]1(CC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC[N+](C)(CC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC1
InChIInChI=1S/C22H32F16N2O4/c1-39(7-13(41)9-43-11-17(27,28)21(35,36)19(31,32)15(23)24)3-5-40(2,6-4-39)8-14(42)10-44-12-18(29,30)22(37,38)20(33,34)16(25)26/h13-16,41-42H,3-12H2,1-2H3/q+2
InChIKeyINXHPFGAFBDZOO-UHFFFAOYSA-N
XLogP3.99
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.48
LogP ≤ 53.99
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-dimethylpiperazine-1,4-diium-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-dimethylpiperazine-1,4-diium-1-yl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol (CID 58194900) is 1-[4-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-1,4-dimethylpiperazine-1,4-diium-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-dimethylpiperazine-1,4-diium-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-dimethylpiperazine-1,4-diium-1-yl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol is C[N+]1(CC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC[N+](C)(CC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC1.
What is the InChIKey of 1-[4-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol?
The InChIKey is INXHPFGAFBDZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F16N2O4/c1-39(7-13(41)9-43-11-17(27,28)21(35,36)19(31,32)15(23)24)3-5-40(2,6-4-39)8-14(42)10-44-12-18(29,30)22(37,38)20(33,34)16(25)26/h13-16,41-42H,3-12H2,1-2H3/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-dimethylpiperazine-1,4-diium-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-dimethylpiperazine-1,4-diium-1-yl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol has a molecular weight of 692.48 g/mol, XLogP of 3.99, 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-dimethylpiperazine-1,4-diium-1-yl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol is sourced from PubChem (CID 58194900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).