[dimethylamino-(3-oxidobenzotriazol-3-ium-1-yl)methylidene]-dimethylazanium tetrafluoroborate

C11H16BF4N5O — CID 86278436

IUPAC[dimethylamino-(3-oxidobenzotriazol-3-ium-1-yl)methylidene]-dimethylazanium tetrafluoroborate
SMILESCN(C)C(n1n[n+]([O-])c2ccccc21)=[N+](C)C.F[B-](F)(F)F
InChIInChI=1S/C11H16N5O.BF4/c1-13(2)11(14(3)4)15-9-7-5-6-8-10(9)16(17)12-15;2-1(3,4)5/h5-8H,1-4H3;/q+1;-1
InChIKeyZXZJCMUCQIOBGO-UHFFFAOYSA-N
MW321.09 g/mol
LogP1.01
Rot. Bonds

About [dimethylamino-(3-oxidobenzotriazol-3-ium-1-yl)methylidene]-dimethylazanium tetrafluoroborate

[dimethylamino-(3-oxidobenzotriazol-3-ium-1-yl)methylidene]-dimethylazanium tetrafluoroborate (PubChem CID 86278436) has the molecular formula C11H16BF4N5O and a molecular weight of 321.09 g/mol. Its IUPAC name is [dimethylamino-(3-oxidobenzotriazol-3-ium-1-yl)methylidene]-dimethylazanium tetrafluoroborate.

Molecular Properties

Compound Name[dimethylamino-(3-oxidobenzotriazol-3-ium-1-yl)methylidene]-dimethylazanium tetrafluoroborate
PubChem CID86278436
Molecular FormulaC11H16BF4N5O
Molecular Weight321.09 g/mol
Exact Mass321.14
IUPAC Name[dimethylamino-(3-oxidobenzotriazol-3-ium-1-yl)methylidene]-dimethylazanium tetrafluoroborate
SMILESCN(C)C(n1n[n+]([O-])c2ccccc21)=[N+](C)C.F[B-](F)(F)F
InChIInChI=1S/C11H16N5O.BF4/c1-13(2)11(14(3)4)15-9-7-5-6-8-10(9)16(17)12-15;2-1(3,4)5/h5-8H,1-4H3;/q+1;-1
InChIKeyZXZJCMUCQIOBGO-UHFFFAOYSA-N
XLogP1.01
TPSA51.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.09
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [dimethylamino-(3-oxidobenzotriazol-3-ium-1-yl)methylidene]-dimethylazanium tetrafluoroborate?
The IUPAC name of [dimethylamino-(3-oxidobenzotriazol-3-ium-1-yl)methylidene]-dimethylazanium tetrafluoroborate (CID 86278436) is [dimethylamino-(3-oxidobenzotriazol-3-ium-1-yl)methylidene]-dimethylazanium tetrafluoroborate.
What is the SMILES notation for [dimethylamino-(3-oxidobenzotriazol-3-ium-1-yl)methylidene]-dimethylazanium tetrafluoroborate?
The canonical SMILES for [dimethylamino-(3-oxidobenzotriazol-3-ium-1-yl)methylidene]-dimethylazanium tetrafluoroborate is CN(C)C(n1n[n+]([O-])c2ccccc21)=[N+](C)C.F[B-](F)(F)F.
What is the InChIKey of [dimethylamino-(3-oxidobenzotriazol-3-ium-1-yl)methylidene]-dimethylazanium tetrafluoroborate?
The InChIKey is ZXZJCMUCQIOBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N5O.BF4/c1-13(2)11(14(3)4)15-9-7-5-6-8-10(9)16(17)12-15;2-1(3,4)5/h5-8H,1-4H3;/q+1;-1.
What are the key properties of [dimethylamino-(3-oxidobenzotriazol-3-ium-1-yl)methylidene]-dimethylazanium tetrafluoroborate?
[dimethylamino-(3-oxidobenzotriazol-3-ium-1-yl)methylidene]-dimethylazanium tetrafluoroborate has a molecular weight of 321.09 g/mol, XLogP of 1.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethylamino-(3-oxidobenzotriazol-3-ium-1-yl)methylidene]-dimethylazanium tetrafluoroborate is sourced from PubChem (CID 86278436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).