2H-benzotriazol-4-ol;tetrabutylazanium

C22H41N4O+ — CID 137160229

IUPAC2H-benzotriazol-4-ol;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.Oc1cccc2n[nH]nc12
InChIInChI=1S/C16H36N.C6H5N3O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;10-5-3-1-2-4-6(5)8-9-7-4/h5-16H2,1-4H3;1-3,10H,(H,7,8,9)/q+1;
InChIKeyHMKOLAVZNIBSPO-UHFFFAOYSA-N
MW377.60 g/mol
LogP5.67
Rot. Bonds12

About 2H-benzotriazol-4-ol;tetrabutylazanium

2H-benzotriazol-4-ol;tetrabutylazanium (PubChem CID 137160229) has the molecular formula C22H41N4O+ and a molecular weight of 377.60 g/mol. Its IUPAC name is 2H-benzotriazol-4-ol;tetrabutylazanium.

Molecular Properties

Compound Name2H-benzotriazol-4-ol;tetrabutylazanium
PubChem CID137160229
Molecular FormulaC22H41N4O+
Molecular Weight377.60 g/mol
Exact Mass377.33
IUPAC Name2H-benzotriazol-4-ol;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.Oc1cccc2n[nH]nc12
InChIInChI=1S/C16H36N.C6H5N3O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;10-5-3-1-2-4-6(5)8-9-7-4/h5-16H2,1-4H3;1-3,10H,(H,7,8,9)/q+1;
InChIKeyHMKOLAVZNIBSPO-UHFFFAOYSA-N
XLogP5.67
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.60
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-4-ol;tetrabutylazanium?
The IUPAC name of 2H-benzotriazol-4-ol;tetrabutylazanium (CID 137160229) is 2H-benzotriazol-4-ol;tetrabutylazanium.
What is the SMILES notation for 2H-benzotriazol-4-ol;tetrabutylazanium?
The canonical SMILES for 2H-benzotriazol-4-ol;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.Oc1cccc2n[nH]nc12.
What is the InChIKey of 2H-benzotriazol-4-ol;tetrabutylazanium?
The InChIKey is HMKOLAVZNIBSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.C6H5N3O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;10-5-3-1-2-4-6(5)8-9-7-4/h5-16H2,1-4H3;1-3,10H,(H,7,8,9)/q+1;.
What are the key properties of 2H-benzotriazol-4-ol;tetrabutylazanium?
2H-benzotriazol-4-ol;tetrabutylazanium has a molecular weight of 377.60 g/mol, XLogP of 5.67, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-4-ol;tetrabutylazanium is sourced from PubChem (CID 137160229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).