1-hydroxybenzotriazole;tetrabutylazanium;chloride

C22H41ClN4O — CID 174721799

IUPAC1-hydroxybenzotriazole;tetrabutylazanium;chloride
SMILESCCCC[N+](CCCC)(CCCC)CCCC.On1nnc2ccccc21.[Cl-]
InChIInChI=1S/C16H36N.C6H5N3O.ClH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;10-9-6-4-2-1-3-5(6)7-8-9;/h5-16H2,1-4H3;1-4,10H;1H/q+1;;/p-1
InChIKeyWSOVKAUJUOVJQI-UHFFFAOYSA-M
MW413.05 g/mol
LogP2.68
Rot. Bonds12

About 1-hydroxybenzotriazole;tetrabutylazanium;chloride

1-hydroxybenzotriazole;tetrabutylazanium;chloride (PubChem CID 174721799) has the molecular formula C22H41ClN4O and a molecular weight of 413.05 g/mol. Its IUPAC name is 1-hydroxybenzotriazole;tetrabutylazanium;chloride.

Molecular Properties

Compound Name1-hydroxybenzotriazole;tetrabutylazanium;chloride
PubChem CID174721799
Molecular FormulaC22H41ClN4O
Molecular Weight413.05 g/mol
Exact Mass412.30
IUPAC Name1-hydroxybenzotriazole;tetrabutylazanium;chloride
SMILESCCCC[N+](CCCC)(CCCC)CCCC.On1nnc2ccccc21.[Cl-]
InChIInChI=1S/C16H36N.C6H5N3O.ClH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;10-9-6-4-2-1-3-5(6)7-8-9;/h5-16H2,1-4H3;1-4,10H;1H/q+1;;/p-1
InChIKeyWSOVKAUJUOVJQI-UHFFFAOYSA-M
XLogP2.68
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.05
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxybenzotriazole;tetrabutylazanium;chloride?
The IUPAC name of 1-hydroxybenzotriazole;tetrabutylazanium;chloride (CID 174721799) is 1-hydroxybenzotriazole;tetrabutylazanium;chloride.
What is the SMILES notation for 1-hydroxybenzotriazole;tetrabutylazanium;chloride?
The canonical SMILES for 1-hydroxybenzotriazole;tetrabutylazanium;chloride is CCCC[N+](CCCC)(CCCC)CCCC.On1nnc2ccccc21.[Cl-].
What is the InChIKey of 1-hydroxybenzotriazole;tetrabutylazanium;chloride?
The InChIKey is WSOVKAUJUOVJQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C6H5N3O.ClH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;10-9-6-4-2-1-3-5(6)7-8-9;/h5-16H2,1-4H3;1-4,10H;1H/q+1;;/p-1.
What are the key properties of 1-hydroxybenzotriazole;tetrabutylazanium;chloride?
1-hydroxybenzotriazole;tetrabutylazanium;chloride has a molecular weight of 413.05 g/mol, XLogP of 2.68, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxybenzotriazole;tetrabutylazanium;chloride is sourced from PubChem (CID 174721799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).