2-[[6-methoxy-1-[4-(trifluoromethyl)phenyl]hexylidene]-methylazaniumyl]oxyethyl-trimethylazanium

C20H33F3N2O2+2 — CID 72649809

IUPAC2-[[6-methoxy-1-[4-(trifluoromethyl)phenyl]hexylidene]-methylazaniumyl]oxyethyl-trimethylazanium
SMILESCOCCCCCC(c1ccc(C(F)(F)F)cc1)=[N+](C)OCC[N+](C)(C)C
InChIInChI=1S/C20H33F3N2O2/c1-24(27-16-14-25(2,3)4)19(9-7-6-8-15-26-5)17-10-12-18(13-11-17)20(21,22)23/h10-13H,6-9,14-16H2,1-5H3/q+2
InChIKeyBJEWUFGKNYBRAJ-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.98
Rot. Bonds11

About 2-[[6-methoxy-1-[4-(trifluoromethyl)phenyl]hexylidene]-methylazaniumyl]oxyethyl-trimethylazanium

2-[[6-methoxy-1-[4-(trifluoromethyl)phenyl]hexylidene]-methylazaniumyl]oxyethyl-trimethylazanium (PubChem CID 72649809) has the molecular formula C20H33F3N2O2+2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-[[6-methoxy-1-[4-(trifluoromethyl)phenyl]hexylidene]-methylazaniumyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[6-methoxy-1-[4-(trifluoromethyl)phenyl]hexylidene]-methylazaniumyl]oxyethyl-trimethylazanium
PubChem CID72649809
Molecular FormulaC20H33F3N2O2+2
Molecular Weight390.49 g/mol
Exact Mass390.25
IUPAC Name2-[[6-methoxy-1-[4-(trifluoromethyl)phenyl]hexylidene]-methylazaniumyl]oxyethyl-trimethylazanium
SMILESCOCCCCCC(c1ccc(C(F)(F)F)cc1)=[N+](C)OCC[N+](C)(C)C
InChIInChI=1S/C20H33F3N2O2/c1-24(27-16-14-25(2,3)4)19(9-7-6-8-15-26-5)17-10-12-18(13-11-17)20(21,22)23/h10-13H,6-9,14-16H2,1-5H3/q+2
InChIKeyBJEWUFGKNYBRAJ-UHFFFAOYSA-N
XLogP3.98
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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-[[6-methoxy-1-[4-(trifluoromethyl)phenyl]hexylidene]-methylazaniumyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[6-methoxy-1-[4-(trifluoromethyl)phenyl]hexylidene]-methylazaniumyl]oxyethyl-trimethylazanium (CID 72649809) is 2-[[6-methoxy-1-[4-(trifluoromethyl)phenyl]hexylidene]-methylazaniumyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[6-methoxy-1-[4-(trifluoromethyl)phenyl]hexylidene]-methylazaniumyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[6-methoxy-1-[4-(trifluoromethyl)phenyl]hexylidene]-methylazaniumyl]oxyethyl-trimethylazanium is COCCCCCC(c1ccc(C(F)(F)F)cc1)=[N+](C)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[6-methoxy-1-[4-(trifluoromethyl)phenyl]hexylidene]-methylazaniumyl]oxyethyl-trimethylazanium?
The InChIKey is BJEWUFGKNYBRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F3N2O2/c1-24(27-16-14-25(2,3)4)19(9-7-6-8-15-26-5)17-10-12-18(13-11-17)20(21,22)23/h10-13H,6-9,14-16H2,1-5H3/q+2.
What are the key properties of 2-[[6-methoxy-1-[4-(trifluoromethyl)phenyl]hexylidene]-methylazaniumyl]oxyethyl-trimethylazanium?
2-[[6-methoxy-1-[4-(trifluoromethyl)phenyl]hexylidene]-methylazaniumyl]oxyethyl-trimethylazanium has a molecular weight of 390.49 g/mol, XLogP of 3.98, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-methoxy-1-[4-(trifluoromethyl)phenyl]hexylidene]-methylazaniumyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 72649809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).