[2,3-dihydrobenzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium hexafluorophosphate

C11H18F6N5OP — CID 175698936

IUPAC[2,3-dihydrobenzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium hexafluorophosphate
SMILESCN(C)C(ON1NNc2ccccc21)=[N+](C)C.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C11H18N5O.F6P/c1-14(2)11(15(3)4)17-16-10-8-6-5-7-9(10)12-13-16;1-7(2,3,4,5)6/h5-8,12-13H,1-4H3;/q+1;-1
InChIKeyVJOUGTSOUUEFAR-UHFFFAOYSA-N
MW381.26 g/mol
LogP3.84
Rot. Bonds1

About [2,3-dihydrobenzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium hexafluorophosphate

[2,3-dihydrobenzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium hexafluorophosphate (PubChem CID 175698936) has the molecular formula C11H18F6N5OP and a molecular weight of 381.26 g/mol. Its IUPAC name is [2,3-dihydrobenzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium hexafluorophosphate.

Molecular Properties

Compound Name[2,3-dihydrobenzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium hexafluorophosphate
PubChem CID175698936
Molecular FormulaC11H18F6N5OP
Molecular Weight381.26 g/mol
Exact Mass381.12
IUPAC Name[2,3-dihydrobenzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium hexafluorophosphate
SMILESCN(C)C(ON1NNc2ccccc21)=[N+](C)C.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C11H18N5O.F6P/c1-14(2)11(15(3)4)17-16-10-8-6-5-7-9(10)12-13-16;1-7(2,3,4,5)6/h5-8,12-13H,1-4H3;/q+1;-1
InChIKeyVJOUGTSOUUEFAR-UHFFFAOYSA-N
XLogP3.84
TPSA42.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,3-dihydrobenzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium hexafluorophosphate?
The IUPAC name of [2,3-dihydrobenzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium hexafluorophosphate (CID 175698936) is [2,3-dihydrobenzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium hexafluorophosphate.
What is the SMILES notation for [2,3-dihydrobenzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium hexafluorophosphate?
The canonical SMILES for [2,3-dihydrobenzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium hexafluorophosphate is CN(C)C(ON1NNc2ccccc21)=[N+](C)C.F[P-](F)(F)(F)(F)F.
What is the InChIKey of [2,3-dihydrobenzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium hexafluorophosphate?
The InChIKey is VJOUGTSOUUEFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N5O.F6P/c1-14(2)11(15(3)4)17-16-10-8-6-5-7-9(10)12-13-16;1-7(2,3,4,5)6/h5-8,12-13H,1-4H3;/q+1;-1.
What are the key properties of [2,3-dihydrobenzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium hexafluorophosphate?
[2,3-dihydrobenzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium hexafluorophosphate has a molecular weight of 381.26 g/mol, XLogP of 3.84, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dihydrobenzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium hexafluorophosphate is sourced from PubChem (CID 175698936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).