[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-[2-[[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-dimethylazaniumyl]ethyl]-dimethylazanium dichloride

C18H34Cl2F8N2O4 — CID 138396273

IUPAC[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-[2-[[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-dimethylazaniumyl]ethyl]-dimethylazanium dichloride
SMILESC[N+](C)(CC[N+](C)(C)CC(O)COCC(F)(F)C(F)F)CC(O)COCC(F)(F)C(F)F.[Cl-].[Cl-]
InChIInChI=1S/C18H34F8N2O4.2ClH/c1-27(2,7-13(29)9-31-11-17(23,24)15(19)20)5-6-28(3,4)8-14(30)10-32-12-18(25,26)16(21)22;;/h13-16,29-30H,5-12H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyYOUIINCKRXWFQD-UHFFFAOYSA-L
MW565.37 g/mol
LogP-4.30
Rot. Bonds17

About [2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-[2-[[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-dimethylazaniumyl]ethyl]-dimethylazanium dichloride

[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-[2-[[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-dimethylazaniumyl]ethyl]-dimethylazanium dichloride (PubChem CID 138396273) has the molecular formula C18H34Cl2F8N2O4 and a molecular weight of 565.37 g/mol. Its IUPAC name is [2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-[2-[[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-dimethylazaniumyl]ethyl]-dimethylazanium dichloride.

Molecular Properties

Compound Name[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-[2-[[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-dimethylazaniumyl]ethyl]-dimethylazanium dichloride
PubChem CID138396273
Molecular FormulaC18H34Cl2F8N2O4
Molecular Weight565.37 g/mol
Exact Mass564.18
IUPAC Name[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-[2-[[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-dimethylazaniumyl]ethyl]-dimethylazanium dichloride
SMILESC[N+](C)(CC[N+](C)(C)CC(O)COCC(F)(F)C(F)F)CC(O)COCC(F)(F)C(F)F.[Cl-].[Cl-]
InChIInChI=1S/C18H34F8N2O4.2ClH/c1-27(2,7-13(29)9-31-11-17(23,24)15(19)20)5-6-28(3,4)8-14(30)10-32-12-18(25,26)16(21)22;;/h13-16,29-30H,5-12H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyYOUIINCKRXWFQD-UHFFFAOYSA-L
XLogP-4.30
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.37
LogP ≤ 5-4.30
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 [2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-[2-[[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-dimethylazaniumyl]ethyl]-dimethylazanium dichloride?
The IUPAC name of [2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-[2-[[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-dimethylazaniumyl]ethyl]-dimethylazanium dichloride (CID 138396273) is [2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-[2-[[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-dimethylazaniumyl]ethyl]-dimethylazanium dichloride.
What is the SMILES notation for [2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-[2-[[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-dimethylazaniumyl]ethyl]-dimethylazanium dichloride?
The canonical SMILES for [2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-[2-[[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-dimethylazaniumyl]ethyl]-dimethylazanium dichloride is C[N+](C)(CC[N+](C)(C)CC(O)COCC(F)(F)C(F)F)CC(O)COCC(F)(F)C(F)F.[Cl-].[Cl-].
What is the InChIKey of [2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-[2-[[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-dimethylazaniumyl]ethyl]-dimethylazanium dichloride?
The InChIKey is YOUIINCKRXWFQD-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H34F8N2O4.2ClH/c1-27(2,7-13(29)9-31-11-17(23,24)15(19)20)5-6-28(3,4)8-14(30)10-32-12-18(25,26)16(21)22;;/h13-16,29-30H,5-12H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of [2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-[2-[[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-dimethylazaniumyl]ethyl]-dimethylazanium dichloride?
[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-[2-[[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-dimethylazaniumyl]ethyl]-dimethylazanium dichloride has a molecular weight of 565.37 g/mol, XLogP of -4.30, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-[2-[[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-dimethylazaniumyl]ethyl]-dimethylazanium dichloride is sourced from PubChem (CID 138396273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).