2,4-bis(2-methylbutan-2-yl)-6-(1-oxidobenzotriazol-1-ium-2-yl)phenol

C22H29N3O2 — CID 11143110

IUPAC2,4-bis(2-methylbutan-2-yl)-6-(1-oxidobenzotriazol-1-ium-2-yl)phenol
SMILESCCC(C)(C)c1cc(-n2nc3ccccc3[n+]2[O-])c(O)c(C(C)(C)CC)c1
InChIInChI=1S/C22H29N3O2/c1-7-21(3,4)15-13-16(22(5,6)8-2)20(26)19(14-15)24-23-17-11-9-10-12-18(17)25(24)27/h9-14,26H,7-8H2,1-6H3
InChIKeyCAQZTIVTTPHTON-UHFFFAOYSA-N
MW367.49 g/mol
LogP4.74
Rot. Bonds5

About 2,4-bis(2-methylbutan-2-yl)-6-(1-oxidobenzotriazol-1-ium-2-yl)phenol

2,4-bis(2-methylbutan-2-yl)-6-(1-oxidobenzotriazol-1-ium-2-yl)phenol (PubChem CID 11143110) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 2,4-bis(2-methylbutan-2-yl)-6-(1-oxidobenzotriazol-1-ium-2-yl)phenol.

Molecular Properties

Compound Name2,4-bis(2-methylbutan-2-yl)-6-(1-oxidobenzotriazol-1-ium-2-yl)phenol
PubChem CID11143110
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name2,4-bis(2-methylbutan-2-yl)-6-(1-oxidobenzotriazol-1-ium-2-yl)phenol
SMILESCCC(C)(C)c1cc(-n2nc3ccccc3[n+]2[O-])c(O)c(C(C)(C)CC)c1
InChIInChI=1S/C22H29N3O2/c1-7-21(3,4)15-13-16(22(5,6)8-2)20(26)19(14-15)24-23-17-11-9-10-12-18(17)25(24)27/h9-14,26H,7-8H2,1-6H3
InChIKeyCAQZTIVTTPHTON-UHFFFAOYSA-N
XLogP4.74
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2-methylbutan-2-yl)-6-(1-oxidobenzotriazol-1-ium-2-yl)phenol?
The IUPAC name of 2,4-bis(2-methylbutan-2-yl)-6-(1-oxidobenzotriazol-1-ium-2-yl)phenol (CID 11143110) is 2,4-bis(2-methylbutan-2-yl)-6-(1-oxidobenzotriazol-1-ium-2-yl)phenol.
What is the SMILES notation for 2,4-bis(2-methylbutan-2-yl)-6-(1-oxidobenzotriazol-1-ium-2-yl)phenol?
The canonical SMILES for 2,4-bis(2-methylbutan-2-yl)-6-(1-oxidobenzotriazol-1-ium-2-yl)phenol is CCC(C)(C)c1cc(-n2nc3ccccc3[n+]2[O-])c(O)c(C(C)(C)CC)c1.
What is the InChIKey of 2,4-bis(2-methylbutan-2-yl)-6-(1-oxidobenzotriazol-1-ium-2-yl)phenol?
The InChIKey is CAQZTIVTTPHTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-7-21(3,4)15-13-16(22(5,6)8-2)20(26)19(14-15)24-23-17-11-9-10-12-18(17)25(24)27/h9-14,26H,7-8H2,1-6H3.
What are the key properties of 2,4-bis(2-methylbutan-2-yl)-6-(1-oxidobenzotriazol-1-ium-2-yl)phenol?
2,4-bis(2-methylbutan-2-yl)-6-(1-oxidobenzotriazol-1-ium-2-yl)phenol has a molecular weight of 367.49 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2-methylbutan-2-yl)-6-(1-oxidobenzotriazol-1-ium-2-yl)phenol is sourced from PubChem (CID 11143110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).