4,5-dioctyl-2H-benzotriazole

C22H37N3 — CID 162019342

IUPAC4,5-dioctyl-2H-benzotriazole
SMILESCCCCCCCCc1ccc2n[nH]nc2c1CCCCCCCC
InChIInChI=1S/C22H37N3/c1-3-5-7-9-11-13-15-19-17-18-21-22(24-25-23-21)20(19)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3,(H,23,24,25)
InChIKeyFZWITIKUNJGWMG-UHFFFAOYSA-N
MW343.56 g/mol
LogP6.76
Rot. Bonds14

About 4,5-dioctyl-2H-benzotriazole

4,5-dioctyl-2H-benzotriazole (PubChem CID 162019342) has the molecular formula C22H37N3 and a molecular weight of 343.56 g/mol. Its IUPAC name is 4,5-dioctyl-2H-benzotriazole.

Molecular Properties

Compound Name4,5-dioctyl-2H-benzotriazole
PubChem CID162019342
Molecular FormulaC22H37N3
Molecular Weight343.56 g/mol
Exact Mass343.30
IUPAC Name4,5-dioctyl-2H-benzotriazole
SMILESCCCCCCCCc1ccc2n[nH]nc2c1CCCCCCCC
InChIInChI=1S/C22H37N3/c1-3-5-7-9-11-13-15-19-17-18-21-22(24-25-23-21)20(19)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3,(H,23,24,25)
InChIKeyFZWITIKUNJGWMG-UHFFFAOYSA-N
XLogP6.76
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.56
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,5-dioctyl-2H-benzotriazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethyl-6-heptyl-2H-benzotriazol-5-amine
CID 69446645
3,4,9,10-tetradodecylpicene
CID 58426518
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
2-(2H-benzotriazol-4-yl)-6-hexadecyl-4-methylphenol
CID 141058122
1,2-dimethyl-3,4-dioctylbenzene
CID 175311687
(2,3-dihexyl-6-nonylphenyl)methanamine
CID 161402444
5,6-dibutyl-2H-benzotriazol-4-amine
CID 174872373
1,2,3,4-tetrabutylbenzene
CID 11220391
1,2-dibutyl-3-dodecylbenzene
CID 91050964
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
[2,3,4-tri(nonyl)phenyl]phosphane
CID 22289981

Frequently Asked Questions

What is the IUPAC name of 4,5-dioctyl-2H-benzotriazole?
The IUPAC name of 4,5-dioctyl-2H-benzotriazole (CID 162019342) is 4,5-dioctyl-2H-benzotriazole.
What is the SMILES notation for 4,5-dioctyl-2H-benzotriazole?
The canonical SMILES for 4,5-dioctyl-2H-benzotriazole is CCCCCCCCc1ccc2n[nH]nc2c1CCCCCCCC.
What is the InChIKey of 4,5-dioctyl-2H-benzotriazole?
The InChIKey is FZWITIKUNJGWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3/c1-3-5-7-9-11-13-15-19-17-18-21-22(24-25-23-21)20(19)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3,(H,23,24,25).
What are the key properties of 4,5-dioctyl-2H-benzotriazole?
4,5-dioctyl-2H-benzotriazole has a molecular weight of 343.56 g/mol, XLogP of 6.76, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dioctyl-2H-benzotriazole is sourced from PubChem (CID 162019342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).