1-ethyl-3-hexyl-2H-benzotriazole;hydrobromide

C14H24BrN3 — CID 174928411

IUPAC1-ethyl-3-hexyl-2H-benzotriazole;hydrobromide
SMILESBr.CCCCCCN1NN(CC)c2ccccc21
InChIInChI=1S/C14H23N3.BrH/c1-3-5-6-9-12-17-14-11-8-7-10-13(14)16(4-2)15-17;/h7-8,10-11,15H,3-6,9,12H2,1-2H3;1H
InChIKeyBLGQWYUFCYNNRO-UHFFFAOYSA-N
MW314.27 g/mol
LogP3.91
Rot. Bonds6

About 1-ethyl-3-hexyl-2H-benzotriazole;hydrobromide

1-ethyl-3-hexyl-2H-benzotriazole;hydrobromide (PubChem CID 174928411) has the molecular formula C14H24BrN3 and a molecular weight of 314.27 g/mol. Its IUPAC name is 1-ethyl-3-hexyl-2H-benzotriazole;hydrobromide.

Molecular Properties

Compound Name1-ethyl-3-hexyl-2H-benzotriazole;hydrobromide
PubChem CID174928411
Molecular FormulaC14H24BrN3
Molecular Weight314.27 g/mol
Exact Mass313.12
IUPAC Name1-ethyl-3-hexyl-2H-benzotriazole;hydrobromide
SMILESBr.CCCCCCN1NN(CC)c2ccccc21
InChIInChI=1S/C14H23N3.BrH/c1-3-5-6-9-12-17-14-11-8-7-10-13(14)16(4-2)15-17;/h7-8,10-11,15H,3-6,9,12H2,1-2H3;1H
InChIKeyBLGQWYUFCYNNRO-UHFFFAOYSA-N
XLogP3.91
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-hexyl-2H-benzotriazole;hydrobromide?
The IUPAC name of 1-ethyl-3-hexyl-2H-benzotriazole;hydrobromide (CID 174928411) is 1-ethyl-3-hexyl-2H-benzotriazole;hydrobromide.
What is the SMILES notation for 1-ethyl-3-hexyl-2H-benzotriazole;hydrobromide?
The canonical SMILES for 1-ethyl-3-hexyl-2H-benzotriazole;hydrobromide is Br.CCCCCCN1NN(CC)c2ccccc21.
What is the InChIKey of 1-ethyl-3-hexyl-2H-benzotriazole;hydrobromide?
The InChIKey is BLGQWYUFCYNNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3.BrH/c1-3-5-6-9-12-17-14-11-8-7-10-13(14)16(4-2)15-17;/h7-8,10-11,15H,3-6,9,12H2,1-2H3;1H.
What are the key properties of 1-ethyl-3-hexyl-2H-benzotriazole;hydrobromide?
1-ethyl-3-hexyl-2H-benzotriazole;hydrobromide has a molecular weight of 314.27 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-hexyl-2H-benzotriazole;hydrobromide is sourced from PubChem (CID 174928411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).