[benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate

C11H16BF4N5O2 — CID 87275340

IUPAC[benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate
SMILESCN(C)C(OOn1nnc2ccccc21)=[N+](C)C.F[B-](F)(F)F
InChIInChI=1S/C11H16N5O2.BF4/c1-14(2)11(15(3)4)17-18-16-10-8-6-5-7-9(10)12-13-16;2-1(3,4)5/h5-8H,1-4H3;/q+1;-1
InChIKeyQHLXQMPHWSQATM-UHFFFAOYSA-N
MW337.09 g/mol
LogP1.28
Rot. Bonds2

About [benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate

[benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate (PubChem CID 87275340) has the molecular formula C11H16BF4N5O2 and a molecular weight of 337.09 g/mol. Its IUPAC name is [benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate.

Molecular Properties

Compound Name[benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate
PubChem CID87275340
Molecular FormulaC11H16BF4N5O2
Molecular Weight337.09 g/mol
Exact Mass337.13
IUPAC Name[benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate
SMILESCN(C)C(OOn1nnc2ccccc21)=[N+](C)C.F[B-](F)(F)F
InChIInChI=1S/C11H16N5O2.BF4/c1-14(2)11(15(3)4)17-18-16-10-8-6-5-7-9(10)12-13-16;2-1(3,4)5/h5-8H,1-4H3;/q+1;-1
InChIKeyQHLXQMPHWSQATM-UHFFFAOYSA-N
XLogP1.28
TPSA55.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.09
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium chloride
CID 139908875
bis([benzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium);sulfate
CID 162236049
benzotriazol-1-yloxy-tris(dimethylamino)phosphanium tetrafluoroborate
CID 140856559
[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;1-hydroxybenzotriazole;hexafluorophosphate
CID 174889398
1-(benzotriazol-1-yloxy)-1-fluoro-N,N,N',N'-tetramethylmethanediamine
CID 141407796
N-[benzotriazol-1-yloxy(fluoro)phosphanyl]-N-methylmethanamine
CID 159393127
[(5-chlorobenzotriazol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium
CID 42552931
[benzotriazol-1-yloxy-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methylidene]-dimethylazanium
CID 118577897
benzotriazol-1-yloxy-bis(dimethylamino)phosphanium
CID 19790982
methane;1-methoxybenzotriazole
CID 161160564
[dimethylamino(triazolo[4,5-b]pyridin-1-yloxy)methylidene]-dimethylazanium
CID 11176439
[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;N-methylacetamide;hexafluorophosphate
CID 22667883

Frequently Asked Questions

What is the IUPAC name of [benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate?
The IUPAC name of [benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate (CID 87275340) is [benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate.
What is the SMILES notation for [benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate?
The canonical SMILES for [benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate is CN(C)C(OOn1nnc2ccccc21)=[N+](C)C.F[B-](F)(F)F.
What is the InChIKey of [benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate?
The InChIKey is QHLXQMPHWSQATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N5O2.BF4/c1-14(2)11(15(3)4)17-18-16-10-8-6-5-7-9(10)12-13-16;2-1(3,4)5/h5-8H,1-4H3;/q+1;-1.
What are the key properties of [benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate?
[benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate has a molecular weight of 337.09 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate is sourced from PubChem (CID 87275340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).