[dimethylamino-(4-oxidotriazolo[4,5-b]pyridin-4-ium-1-yl)methylidene]-dimethylazanium

C10H15N6O+ — CID 56636492

IUPAC[dimethylamino-(4-oxidotriazolo[4,5-b]pyridin-4-ium-1-yl)methylidene]-dimethylazanium
SMILESCN(C)C(n1nnc2c1ccc[n+]2[O-])=[N+](C)C
InChIInChI=1S/C10H15N6O/c1-13(2)10(14(3)4)16-8-6-5-7-15(17)9(8)11-12-16/h5-7H,1-4H3/q+1
InChIKeyIFSXTJSRKOFTHZ-UHFFFAOYSA-N
MW235.27 g/mol
LogP-0.90
Rot. Bonds

About [dimethylamino-(4-oxidotriazolo[4,5-b]pyridin-4-ium-1-yl)methylidene]-dimethylazanium

[dimethylamino-(4-oxidotriazolo[4,5-b]pyridin-4-ium-1-yl)methylidene]-dimethylazanium (PubChem CID 56636492) has the molecular formula C10H15N6O+ and a molecular weight of 235.27 g/mol. Its IUPAC name is [dimethylamino-(4-oxidotriazolo[4,5-b]pyridin-4-ium-1-yl)methylidene]-dimethylazanium.

Molecular Properties

Compound Name[dimethylamino-(4-oxidotriazolo[4,5-b]pyridin-4-ium-1-yl)methylidene]-dimethylazanium
PubChem CID56636492
Molecular FormulaC10H15N6O+
Molecular Weight235.27 g/mol
Exact Mass235.13
IUPAC Name[dimethylamino-(4-oxidotriazolo[4,5-b]pyridin-4-ium-1-yl)methylidene]-dimethylazanium
SMILESCN(C)C(n1nnc2c1ccc[n+]2[O-])=[N+](C)C
InChIInChI=1S/C10H15N6O/c1-13(2)10(14(3)4)16-8-6-5-7-15(17)9(8)11-12-16/h5-7H,1-4H3/q+1
InChIKeyIFSXTJSRKOFTHZ-UHFFFAOYSA-N
XLogP-0.90
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 5-0.90
H-Bond Donors ≤ 50
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': '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-(4-oxidotriazolo[4,5-b]pyridin-4-ium-1-yl)methylidene]-dimethylazanium?
The IUPAC name of [dimethylamino-(4-oxidotriazolo[4,5-b]pyridin-4-ium-1-yl)methylidene]-dimethylazanium (CID 56636492) is [dimethylamino-(4-oxidotriazolo[4,5-b]pyridin-4-ium-1-yl)methylidene]-dimethylazanium.
What is the SMILES notation for [dimethylamino-(4-oxidotriazolo[4,5-b]pyridin-4-ium-1-yl)methylidene]-dimethylazanium?
The canonical SMILES for [dimethylamino-(4-oxidotriazolo[4,5-b]pyridin-4-ium-1-yl)methylidene]-dimethylazanium is CN(C)C(n1nnc2c1ccc[n+]2[O-])=[N+](C)C.
What is the InChIKey of [dimethylamino-(4-oxidotriazolo[4,5-b]pyridin-4-ium-1-yl)methylidene]-dimethylazanium?
The InChIKey is IFSXTJSRKOFTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N6O/c1-13(2)10(14(3)4)16-8-6-5-7-15(17)9(8)11-12-16/h5-7H,1-4H3/q+1.
What are the key properties of [dimethylamino-(4-oxidotriazolo[4,5-b]pyridin-4-ium-1-yl)methylidene]-dimethylazanium?
[dimethylamino-(4-oxidotriazolo[4,5-b]pyridin-4-ium-1-yl)methylidene]-dimethylazanium has a molecular weight of 235.27 g/mol, XLogP of -0.90, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethylamino-(4-oxidotriazolo[4,5-b]pyridin-4-ium-1-yl)methylidene]-dimethylazanium is sourced from PubChem (CID 56636492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).