[benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium

C11H16N5O2+ — CID 18543117

IUPAC[benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium
SMILESCN(C)C(OOn1nnc2ccccc21)=[N+](C)C
InChIInChI=1S/C11H16N5O2/c1-14(2)11(15(3)4)17-18-16-10-8-6-5-7-9(10)12-13-16/h5-8H,1-4H3/q+1
InChIKeyLAWOSEIXDZPFPV-UHFFFAOYSA-N
MW250.28 g/mol
LogP-0.02
Rot. Bonds2

About [benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium

[benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium (PubChem CID 18543117) has the molecular formula C11H16N5O2+ and a molecular weight of 250.28 g/mol. Its IUPAC name is [benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium.

Molecular Properties

Compound Name[benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium
PubChem CID18543117
Molecular FormulaC11H16N5O2+
Molecular Weight250.28 g/mol
Exact Mass250.13
IUPAC Name[benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium
SMILESCN(C)C(OOn1nnc2ccccc21)=[N+](C)C
InChIInChI=1S/C11H16N5O2/c1-14(2)11(15(3)4)17-18-16-10-8-6-5-7-9(10)12-13-16/h5-8H,1-4H3/q+1
InChIKeyLAWOSEIXDZPFPV-UHFFFAOYSA-N
XLogP-0.02
TPSA55.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium?
The IUPAC name of [benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium (CID 18543117) is [benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium.
What is the SMILES notation for [benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium?
The canonical SMILES for [benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium is CN(C)C(OOn1nnc2ccccc21)=[N+](C)C.
What is the InChIKey of [benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium?
The InChIKey is LAWOSEIXDZPFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N5O2/c1-14(2)11(15(3)4)17-18-16-10-8-6-5-7-9(10)12-13-16/h5-8H,1-4H3/q+1.
What are the key properties of [benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium?
[benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium has a molecular weight of 250.28 g/mol, XLogP of -0.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium is sourced from PubChem (CID 18543117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).