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

C11H16ClN5O2 — CID 139908875

IUPAC[benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium chloride
SMILESCN(C)C(OOn1nnc2ccccc21)=[N+](C)C.[Cl-]
InChIInChI=1S/C11H16N5O2.ClH/c1-14(2)11(15(3)4)17-18-16-10-8-6-5-7-9(10)12-13-16;/h5-8H,1-4H3;1H/q+1;/p-1
InChIKeyCCMHODMQCGDWBV-UHFFFAOYSA-M
MW285.74 g/mol
LogP-3.01
Rot. Bonds2

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

[benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium chloride (PubChem CID 139908875) has the molecular formula C11H16ClN5O2 and a molecular weight of 285.74 g/mol. Its IUPAC name is [benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium chloride.

Molecular Properties

Compound Name[benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium chloride
PubChem CID139908875
Molecular FormulaC11H16ClN5O2
Molecular Weight285.74 g/mol
Exact Mass285.10
IUPAC Name[benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium chloride
SMILESCN(C)C(OOn1nnc2ccccc21)=[N+](C)C.[Cl-]
InChIInChI=1S/C11H16N5O2.ClH/c1-14(2)11(15(3)4)17-18-16-10-8-6-5-7-9(10)12-13-16;/h5-8H,1-4H3;1H/q+1;/p-1
InChIKeyCCMHODMQCGDWBV-UHFFFAOYSA-M
XLogP-3.01
TPSA55.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.74
LogP ≤ 5-3.01
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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Related Compounds

[benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate
CID 87275340
bis([benzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium);sulfate
CID 162236049
[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;1-hydroxybenzotriazole;hexafluorophosphate
CID 174889398
[dimethylamino(triazolo[4,5-b]pyridin-1-yloxy)methylidene]-dimethylazanium
CID 11176439
[(5-chlorobenzotriazol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium
CID 42552931
[benzotriazol-1-yloxy-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methylidene]-dimethylazanium
CID 118577897
benzotriazol-1-yloxy-bis(dimethylamino)phosphanium
CID 19790982
methane;1-methoxybenzotriazole
CID 161160564
1-(benzotriazol-1-yloxy)-1-fluoro-N,N,N',N'-tetramethylmethanediamine
CID 141407796
N-[benzotriazol-1-yloxy(fluoro)phosphanyl]-N-methylmethanamine
CID 159393127
[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;N-methylacetamide;hexafluorophosphate
CID 22667883
dodecakis([dimethylamino-(4-oxopyrido[3,2-d]triazin-3-yl)oxymethylidene]-dimethylazanium);hexakis(fluoro(dioxido)borane)
CID 161159219

Frequently Asked Questions

What is the IUPAC name of [benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium chloride?
The IUPAC name of [benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium chloride (CID 139908875) is [benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium chloride.
What is the SMILES notation for [benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium chloride?
The canonical SMILES for [benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium chloride is CN(C)C(OOn1nnc2ccccc21)=[N+](C)C.[Cl-].
What is the InChIKey of [benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium chloride?
The InChIKey is CCMHODMQCGDWBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16N5O2.ClH/c1-14(2)11(15(3)4)17-18-16-10-8-6-5-7-9(10)12-13-16;/h5-8H,1-4H3;1H/q+1;/p-1.
What are the key properties of [benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium chloride?
[benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium chloride has a molecular weight of 285.74 g/mol, XLogP of -3.01, 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 chloride is sourced from PubChem (CID 139908875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).