[benzotriazol-1-yloxy(pyrrolidin-1-yl)methylidene]-dimethylazanium

C13H18N5O+ — CID 11697090

IUPAC[benzotriazol-1-yloxy(pyrrolidin-1-yl)methylidene]-dimethylazanium
SMILESC[N+](C)=C(On1nnc2ccccc21)N1CCCC1
InChIInChI=1S/C13H18N5O/c1-16(2)13(17-9-5-6-10-17)19-18-12-8-4-3-7-11(12)14-15-18/h3-4,7-8H,5-6,9-10H2,1-2H3/q+1
InChIKeyQHLBSTKAZJEOHS-UHFFFAOYSA-N
MW260.32 g/mol
LogP0.58
Rot. Bonds1

About [benzotriazol-1-yloxy(pyrrolidin-1-yl)methylidene]-dimethylazanium

[benzotriazol-1-yloxy(pyrrolidin-1-yl)methylidene]-dimethylazanium (PubChem CID 11697090) has the molecular formula C13H18N5O+ and a molecular weight of 260.32 g/mol. Its IUPAC name is [benzotriazol-1-yloxy(pyrrolidin-1-yl)methylidene]-dimethylazanium.

Molecular Properties

Compound Name[benzotriazol-1-yloxy(pyrrolidin-1-yl)methylidene]-dimethylazanium
PubChem CID11697090
Molecular FormulaC13H18N5O+
Molecular Weight260.32 g/mol
Exact Mass260.15
IUPAC Name[benzotriazol-1-yloxy(pyrrolidin-1-yl)methylidene]-dimethylazanium
SMILESC[N+](C)=C(On1nnc2ccccc21)N1CCCC1
InChIInChI=1S/C13H18N5O/c1-16(2)13(17-9-5-6-10-17)19-18-12-8-4-3-7-11(12)14-15-18/h3-4,7-8H,5-6,9-10H2,1-2H3/q+1
InChIKeyQHLBSTKAZJEOHS-UHFFFAOYSA-N
XLogP0.58
TPSA46.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 50.58
H-Bond Donors ≤ 50
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [benzotriazol-1-yloxy(pyrrolidin-1-yl)methylidene]-dimethylazanium?
The IUPAC name of [benzotriazol-1-yloxy(pyrrolidin-1-yl)methylidene]-dimethylazanium (CID 11697090) is [benzotriazol-1-yloxy(pyrrolidin-1-yl)methylidene]-dimethylazanium.
What is the SMILES notation for [benzotriazol-1-yloxy(pyrrolidin-1-yl)methylidene]-dimethylazanium?
The canonical SMILES for [benzotriazol-1-yloxy(pyrrolidin-1-yl)methylidene]-dimethylazanium is C[N+](C)=C(On1nnc2ccccc21)N1CCCC1.
What is the InChIKey of [benzotriazol-1-yloxy(pyrrolidin-1-yl)methylidene]-dimethylazanium?
The InChIKey is QHLBSTKAZJEOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N5O/c1-16(2)13(17-9-5-6-10-17)19-18-12-8-4-3-7-11(12)14-15-18/h3-4,7-8H,5-6,9-10H2,1-2H3/q+1.
What are the key properties of [benzotriazol-1-yloxy(pyrrolidin-1-yl)methylidene]-dimethylazanium?
[benzotriazol-1-yloxy(pyrrolidin-1-yl)methylidene]-dimethylazanium has a molecular weight of 260.32 g/mol, XLogP of 0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [benzotriazol-1-yloxy(pyrrolidin-1-yl)methylidene]-dimethylazanium is sourced from PubChem (CID 11697090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).