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

C11H15BClF4N5O — CID 24853826

IUPAC[(5-chloro-3-oxidobenzotriazol-3-ium-1-yl)-(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate
SMILESCN(C)C(n1n[n+]([O-])c2cc(Cl)ccc21)=[N+](C)C.F[B-](F)(F)F
InChIInChI=1S/C11H15ClN5O.BF4/c1-14(2)11(15(3)4)16-9-6-5-8(12)7-10(9)17(18)13-16;2-1(3,4)5/h5-7H,1-4H3;/q+1;-1
InChIKeyLWGUJGKYJYAQDC-UHFFFAOYSA-N
MW355.53 g/mol
LogP1.66
Rot. Bonds

About [(5-chloro-3-oxidobenzotriazol-3-ium-1-yl)-(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate

[(5-chloro-3-oxidobenzotriazol-3-ium-1-yl)-(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate (PubChem CID 24853826) has the molecular formula C11H15BClF4N5O and a molecular weight of 355.53 g/mol. Its IUPAC name is [(5-chloro-3-oxidobenzotriazol-3-ium-1-yl)-(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate.

Molecular Properties

Compound Name[(5-chloro-3-oxidobenzotriazol-3-ium-1-yl)-(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate
PubChem CID24853826
Molecular FormulaC11H15BClF4N5O
Molecular Weight355.53 g/mol
Exact Mass355.10
IUPAC Name[(5-chloro-3-oxidobenzotriazol-3-ium-1-yl)-(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate
SMILESCN(C)C(n1n[n+]([O-])c2cc(Cl)ccc21)=[N+](C)C.F[B-](F)(F)F
InChIInChI=1S/C11H15ClN5O.BF4/c1-14(2)11(15(3)4)16-9-6-5-8(12)7-10(9)17(18)13-16;2-1(3,4)5/h5-7H,1-4H3;/q+1;-1
InChIKeyLWGUJGKYJYAQDC-UHFFFAOYSA-N
XLogP1.66
TPSA51.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 51.66
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 [(5-chloro-3-oxidobenzotriazol-3-ium-1-yl)-(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate?
The IUPAC name of [(5-chloro-3-oxidobenzotriazol-3-ium-1-yl)-(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate (CID 24853826) is [(5-chloro-3-oxidobenzotriazol-3-ium-1-yl)-(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate.
What is the SMILES notation for [(5-chloro-3-oxidobenzotriazol-3-ium-1-yl)-(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate?
The canonical SMILES for [(5-chloro-3-oxidobenzotriazol-3-ium-1-yl)-(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate is CN(C)C(n1n[n+]([O-])c2cc(Cl)ccc21)=[N+](C)C.F[B-](F)(F)F.
What is the InChIKey of [(5-chloro-3-oxidobenzotriazol-3-ium-1-yl)-(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate?
The InChIKey is LWGUJGKYJYAQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN5O.BF4/c1-14(2)11(15(3)4)16-9-6-5-8(12)7-10(9)17(18)13-16;2-1(3,4)5/h5-7H,1-4H3;/q+1;-1.
What are the key properties of [(5-chloro-3-oxidobenzotriazol-3-ium-1-yl)-(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate?
[(5-chloro-3-oxidobenzotriazol-3-ium-1-yl)-(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate has a molecular weight of 355.53 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-chloro-3-oxidobenzotriazol-3-ium-1-yl)-(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate is sourced from PubChem (CID 24853826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).