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

C11H16N5O+ — CID 51341377

IUPAC[dimethylamino-(3-oxidobenzotriazol-3-ium-1-yl)methylidene]-dimethylazanium
SMILESCN(C)C(n1n[n+]([O-])c2ccccc21)=[N+](C)C
InChIInChI=1S/C11H16N5O/c1-13(2)11(14(3)4)15-9-7-5-6-8-10(9)16(17)12-15/h5-8H,1-4H3/q+1
InChIKeyOCAFBWCIHWDTKE-UHFFFAOYSA-N
MW234.28 g/mol
LogP-0.29
Rot. Bonds

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

[dimethylamino-(3-oxidobenzotriazol-3-ium-1-yl)methylidene]-dimethylazanium (PubChem CID 51341377) has the molecular formula C11H16N5O+ and a molecular weight of 234.28 g/mol. Its IUPAC name is [dimethylamino-(3-oxidobenzotriazol-3-ium-1-yl)methylidene]-dimethylazanium.

Molecular Properties

Compound Name[dimethylamino-(3-oxidobenzotriazol-3-ium-1-yl)methylidene]-dimethylazanium
PubChem CID51341377
Molecular FormulaC11H16N5O+
Molecular Weight234.28 g/mol
Exact Mass234.13
IUPAC Name[dimethylamino-(3-oxidobenzotriazol-3-ium-1-yl)methylidene]-dimethylazanium
SMILESCN(C)C(n1n[n+]([O-])c2ccccc21)=[N+](C)C
InChIInChI=1S/C11H16N5O/c1-13(2)11(14(3)4)15-9-7-5-6-8-10(9)16(17)12-15/h5-8H,1-4H3/q+1
InChIKeyOCAFBWCIHWDTKE-UHFFFAOYSA-N
XLogP-0.29
TPSA51.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-oxidobenzotriazol-3-ium-1-yl)methylidene]-dimethylazanium?
The IUPAC name of [dimethylamino-(3-oxidobenzotriazol-3-ium-1-yl)methylidene]-dimethylazanium (CID 51341377) is [dimethylamino-(3-oxidobenzotriazol-3-ium-1-yl)methylidene]-dimethylazanium.
What is the SMILES notation for [dimethylamino-(3-oxidobenzotriazol-3-ium-1-yl)methylidene]-dimethylazanium?
The canonical SMILES for [dimethylamino-(3-oxidobenzotriazol-3-ium-1-yl)methylidene]-dimethylazanium is CN(C)C(n1n[n+]([O-])c2ccccc21)=[N+](C)C.
What is the InChIKey of [dimethylamino-(3-oxidobenzotriazol-3-ium-1-yl)methylidene]-dimethylazanium?
The InChIKey is OCAFBWCIHWDTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N5O/c1-13(2)11(14(3)4)15-9-7-5-6-8-10(9)16(17)12-15/h5-8H,1-4H3/q+1.
What are the key properties of [dimethylamino-(3-oxidobenzotriazol-3-ium-1-yl)methylidene]-dimethylazanium?
[dimethylamino-(3-oxidobenzotriazol-3-ium-1-yl)methylidene]-dimethylazanium has a molecular weight of 234.28 g/mol, XLogP of -0.29, 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 is sourced from PubChem (CID 51341377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).