2,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propyl-(carboxymethyl)-dimethylazanium

C17H16F20NO6+ — CID 118335274

IUPAC2,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propyl-(carboxymethyl)-dimethylazanium
SMILESC[N+](C)(CC(=O)O)CC(COC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H15F20NO6/c1-38(2,4-7(39)40)3-6(42-11(22,23)9(19)44-17(36,37)13(26,27)15(31,32)33)5-41-10(20,21)8(18)43-16(34,35)12(24,25)14(28,29)30/h6,8-9H,3-5H2,1-2H3/p+1
InChIKeyUZIUFDVJQDUGIM-UHFFFAOYSA-O
MW710.28 g/mol
LogP5.94
Rot. Bonds17

About 2,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propyl-(carboxymethyl)-dimethylazanium

2,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propyl-(carboxymethyl)-dimethylazanium (PubChem CID 118335274) has the molecular formula C17H16F20NO6+ and a molecular weight of 710.28 g/mol. Its IUPAC name is 2,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propyl-(carboxymethyl)-dimethylazanium.

Molecular Properties

Compound Name2,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propyl-(carboxymethyl)-dimethylazanium
PubChem CID118335274
Molecular FormulaC17H16F20NO6+
Molecular Weight710.28 g/mol
Exact Mass710.07
IUPAC Name2,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propyl-(carboxymethyl)-dimethylazanium
SMILESC[N+](C)(CC(=O)O)CC(COC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H15F20NO6/c1-38(2,4-7(39)40)3-6(42-11(22,23)9(19)44-17(36,37)13(26,27)15(31,32)33)5-41-10(20,21)8(18)43-16(34,35)12(24,25)14(28,29)30/h6,8-9H,3-5H2,1-2H3/p+1
InChIKeyUZIUFDVJQDUGIM-UHFFFAOYSA-O
XLogP5.94
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.28
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propyl-(carboxymethyl)-dimethylazanium?
The IUPAC name of 2,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propyl-(carboxymethyl)-dimethylazanium (CID 118335274) is 2,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propyl-(carboxymethyl)-dimethylazanium.
What is the SMILES notation for 2,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propyl-(carboxymethyl)-dimethylazanium?
The canonical SMILES for 2,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propyl-(carboxymethyl)-dimethylazanium is C[N+](C)(CC(=O)O)CC(COC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propyl-(carboxymethyl)-dimethylazanium?
The InChIKey is UZIUFDVJQDUGIM-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H15F20NO6/c1-38(2,4-7(39)40)3-6(42-11(22,23)9(19)44-17(36,37)13(26,27)15(31,32)33)5-41-10(20,21)8(18)43-16(34,35)12(24,25)14(28,29)30/h6,8-9H,3-5H2,1-2H3/p+1.
What are the key properties of 2,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propyl-(carboxymethyl)-dimethylazanium?
2,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propyl-(carboxymethyl)-dimethylazanium has a molecular weight of 710.28 g/mol, XLogP of 5.94, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propyl-(carboxymethyl)-dimethylazanium is sourced from PubChem (CID 118335274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).