[[2H-benzotriazol-4-yloxy(methyl)amino]-methoxymethylidene]-dimethylazanium

C11H16N5O2+ — CID 18407499

IUPAC[[2H-benzotriazol-4-yloxy(methyl)amino]-methoxymethylidene]-dimethylazanium
SMILESCOC(N(C)Oc1cccc2n[nH]nc12)=[N+](C)C
InChIInChI=1S/C11H16N5O2/c1-15(2)11(17-4)16(3)18-9-7-5-6-8-10(9)13-14-12-8/h5-7H,1-4H3,(H,12,13,14)/q+1
InChIKeyVLCLPYHAKUFWKP-UHFFFAOYSA-N
MW250.28 g/mol
LogP0.46
Rot. Bonds2

About [[2H-benzotriazol-4-yloxy(methyl)amino]-methoxymethylidene]-dimethylazanium

[[2H-benzotriazol-4-yloxy(methyl)amino]-methoxymethylidene]-dimethylazanium (PubChem CID 18407499) has the molecular formula C11H16N5O2+ and a molecular weight of 250.28 g/mol. Its IUPAC name is [[2H-benzotriazol-4-yloxy(methyl)amino]-methoxymethylidene]-dimethylazanium.

Molecular Properties

Compound Name[[2H-benzotriazol-4-yloxy(methyl)amino]-methoxymethylidene]-dimethylazanium
PubChem CID18407499
Molecular FormulaC11H16N5O2+
Molecular Weight250.28 g/mol
Exact Mass250.13
IUPAC Name[[2H-benzotriazol-4-yloxy(methyl)amino]-methoxymethylidene]-dimethylazanium
SMILESCOC(N(C)Oc1cccc2n[nH]nc12)=[N+](C)C
InChIInChI=1S/C11H16N5O2/c1-15(2)11(17-4)16(3)18-9-7-5-6-8-10(9)13-14-12-8/h5-7H,1-4H3,(H,12,13,14)/q+1
InChIKeyVLCLPYHAKUFWKP-UHFFFAOYSA-N
XLogP0.46
TPSA66.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 50.46
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[2H-benzotriazol-4-yloxy(methyl)amino]-methoxymethylidene]-dimethylazanium?
The IUPAC name of [[2H-benzotriazol-4-yloxy(methyl)amino]-methoxymethylidene]-dimethylazanium (CID 18407499) is [[2H-benzotriazol-4-yloxy(methyl)amino]-methoxymethylidene]-dimethylazanium.
What is the SMILES notation for [[2H-benzotriazol-4-yloxy(methyl)amino]-methoxymethylidene]-dimethylazanium?
The canonical SMILES for [[2H-benzotriazol-4-yloxy(methyl)amino]-methoxymethylidene]-dimethylazanium is COC(N(C)Oc1cccc2n[nH]nc12)=[N+](C)C.
What is the InChIKey of [[2H-benzotriazol-4-yloxy(methyl)amino]-methoxymethylidene]-dimethylazanium?
The InChIKey is VLCLPYHAKUFWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N5O2/c1-15(2)11(17-4)16(3)18-9-7-5-6-8-10(9)13-14-12-8/h5-7H,1-4H3,(H,12,13,14)/q+1.
What are the key properties of [[2H-benzotriazol-4-yloxy(methyl)amino]-methoxymethylidene]-dimethylazanium?
[[2H-benzotriazol-4-yloxy(methyl)amino]-methoxymethylidene]-dimethylazanium has a molecular weight of 250.28 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2H-benzotriazol-4-yloxy(methyl)amino]-methoxymethylidene]-dimethylazanium is sourced from PubChem (CID 18407499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).