[dimethylamino([1,3]thiazolo[5,4-b]pyridin-3-ium-3-yloxy)methylidene]-dimethylazanium

C11H16N4OS+2 — CID 172848354

IUPAC[dimethylamino([1,3]thiazolo[5,4-b]pyridin-3-ium-3-yloxy)methylidene]-dimethylazanium
SMILESCN(C)C(O[s+]1cnc2cccnc21)=[N+](C)C
InChIInChI=1S/C11H16N4OS/c1-14(2)11(15(3)4)16-17-8-13-9-6-5-7-12-10(9)17/h5-8H,1-4H3/q+2
InChIKeyXSPZIZMQENAZQY-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.00
Rot. Bonds1

About [dimethylamino([1,3]thiazolo[5,4-b]pyridin-3-ium-3-yloxy)methylidene]-dimethylazanium

[dimethylamino([1,3]thiazolo[5,4-b]pyridin-3-ium-3-yloxy)methylidene]-dimethylazanium (PubChem CID 172848354) has the molecular formula C11H16N4OS+2 and a molecular weight of 252.34 g/mol. Its IUPAC name is [dimethylamino([1,3]thiazolo[5,4-b]pyridin-3-ium-3-yloxy)methylidene]-dimethylazanium.

Molecular Properties

Compound Name[dimethylamino([1,3]thiazolo[5,4-b]pyridin-3-ium-3-yloxy)methylidene]-dimethylazanium
PubChem CID172848354
Molecular FormulaC11H16N4OS+2
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name[dimethylamino([1,3]thiazolo[5,4-b]pyridin-3-ium-3-yloxy)methylidene]-dimethylazanium
SMILESCN(C)C(O[s+]1cnc2cccnc21)=[N+](C)C
InChIInChI=1S/C11H16N4OS/c1-14(2)11(15(3)4)16-17-8-13-9-6-5-7-12-10(9)17/h5-8H,1-4H3/q+2
InChIKeyXSPZIZMQENAZQY-UHFFFAOYSA-N
XLogP1.00
TPSA41.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1,3-dihydrotriazolo[4,5-b]pyridin-2-yloxy(dimethylamino)methylidene]-dimethylazanium
CID 146585736
[dimethylamino(triazolo[4,5-b]pyridin-1-yloxy)methylidene]-dimethylazanium
CID 11176439
dodecakis([dimethylamino-(4-oxopyrido[3,2-d]triazin-3-yl)oxymethylidene]-dimethylazanium);hexakis(fluoro(dioxido)borane)
CID 161159219
[benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium chloride
CID 139908875
[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;N-methylacetamide;hexafluorophosphate
CID 22667883
[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;1-hydroxybenzotriazole;hexafluorophosphate
CID 174889398
[dimethylamino-[[4-(dimethylamino)-2-pyridinyl]oxy]methylidene]-dimethylazanium
CID 158823992
[dimethylamino(triazolo[4,5-b]pyridin-3-yl)methylidene]-dimethylazanium hexafluorophosphate
CID 175718482
ethane;pyrido[2,3-b]pyrazine;1,1,3,3-tetramethylurea
CID 91339448
ethane;methanol;quinoline
CID 90686502
N,N-dimethylmethanamine;quinoline
CID 174404526
bis([benzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium);sulfate
CID 162236049

Frequently Asked Questions

What is the IUPAC name of [dimethylamino([1,3]thiazolo[5,4-b]pyridin-3-ium-3-yloxy)methylidene]-dimethylazanium?
The IUPAC name of [dimethylamino([1,3]thiazolo[5,4-b]pyridin-3-ium-3-yloxy)methylidene]-dimethylazanium (CID 172848354) is [dimethylamino([1,3]thiazolo[5,4-b]pyridin-3-ium-3-yloxy)methylidene]-dimethylazanium.
What is the SMILES notation for [dimethylamino([1,3]thiazolo[5,4-b]pyridin-3-ium-3-yloxy)methylidene]-dimethylazanium?
The canonical SMILES for [dimethylamino([1,3]thiazolo[5,4-b]pyridin-3-ium-3-yloxy)methylidene]-dimethylazanium is CN(C)C(O[s+]1cnc2cccnc21)=[N+](C)C.
What is the InChIKey of [dimethylamino([1,3]thiazolo[5,4-b]pyridin-3-ium-3-yloxy)methylidene]-dimethylazanium?
The InChIKey is XSPZIZMQENAZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS/c1-14(2)11(15(3)4)16-17-8-13-9-6-5-7-12-10(9)17/h5-8H,1-4H3/q+2.
What are the key properties of [dimethylamino([1,3]thiazolo[5,4-b]pyridin-3-ium-3-yloxy)methylidene]-dimethylazanium?
[dimethylamino([1,3]thiazolo[5,4-b]pyridin-3-ium-3-yloxy)methylidene]-dimethylazanium has a molecular weight of 252.34 g/mol, XLogP of 1.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethylamino([1,3]thiazolo[5,4-b]pyridin-3-ium-3-yloxy)methylidene]-dimethylazanium is sourced from PubChem (CID 172848354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).