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

C11H16N5+ — CID 3762928

IUPAC[benzotriazol-1-yl(dimethylamino)methylidene]-dimethylazanium
SMILESCN(C)C(n1nnc2ccccc21)=[N+](C)C
InChIInChI=1S/C11H16N5/c1-14(2)11(15(3)4)16-10-8-6-5-7-9(10)12-13-16/h5-8H,1-4H3/q+1
InChIKeyKFTDPOJLGIWVEI-UHFFFAOYSA-N
MW218.28 g/mol
LogP0.47
Rot. Bonds

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

[benzotriazol-1-yl(dimethylamino)methylidene]-dimethylazanium (PubChem CID 3762928) has the molecular formula C11H16N5+ and a molecular weight of 218.28 g/mol. Its IUPAC name is [benzotriazol-1-yl(dimethylamino)methylidene]-dimethylazanium.

Molecular Properties

Compound Name[benzotriazol-1-yl(dimethylamino)methylidene]-dimethylazanium
PubChem CID3762928
Molecular FormulaC11H16N5+
Molecular Weight218.28 g/mol
Exact Mass218.14
IUPAC Name[benzotriazol-1-yl(dimethylamino)methylidene]-dimethylazanium
SMILESCN(C)C(n1nnc2ccccc21)=[N+](C)C
InChIInChI=1S/C11H16N5/c1-14(2)11(15(3)4)16-10-8-6-5-7-9(10)12-13-16/h5-8H,1-4H3/q+1
InChIKeyKFTDPOJLGIWVEI-UHFFFAOYSA-N
XLogP0.47
TPSA36.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 50.47
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [benzotriazol-1-yl(dimethylamino)methylidene]-dimethylazanium?
The IUPAC name of [benzotriazol-1-yl(dimethylamino)methylidene]-dimethylazanium (CID 3762928) is [benzotriazol-1-yl(dimethylamino)methylidene]-dimethylazanium.
What is the SMILES notation for [benzotriazol-1-yl(dimethylamino)methylidene]-dimethylazanium?
The canonical SMILES for [benzotriazol-1-yl(dimethylamino)methylidene]-dimethylazanium is CN(C)C(n1nnc2ccccc21)=[N+](C)C.
What is the InChIKey of [benzotriazol-1-yl(dimethylamino)methylidene]-dimethylazanium?
The InChIKey is KFTDPOJLGIWVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N5/c1-14(2)11(15(3)4)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-yl(dimethylamino)methylidene]-dimethylazanium?
[benzotriazol-1-yl(dimethylamino)methylidene]-dimethylazanium has a molecular weight of 218.28 g/mol, XLogP of 0.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [benzotriazol-1-yl(dimethylamino)methylidene]-dimethylazanium is sourced from PubChem (CID 3762928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).