dibenzoyl 7-(2-bromoethyl)-1,4,7-triazonane-1,4-dicarboxylate

C24H26BrN3O6 — CID 22889196

IUPACdibenzoyl 7-(2-bromoethyl)-1,4,7-triazonane-1,4-dicarboxylate
SMILESO=C(OC(=O)N1CCN(CCBr)CCN(C(=O)OC(=O)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C24H26BrN3O6/c25-11-12-26-13-15-27(23(31)33-21(29)19-7-3-1-4-8-19)17-18-28(16-14-26)24(32)34-22(30)20-9-5-2-6-10-20/h1-10H,11-18H2
InChIKeyZUEZZNUTTLYHOE-UHFFFAOYSA-N
MW532.39 g/mol
LogP3.25
Rot. Bonds4

About dibenzoyl 7-(2-bromoethyl)-1,4,7-triazonane-1,4-dicarboxylate

dibenzoyl 7-(2-bromoethyl)-1,4,7-triazonane-1,4-dicarboxylate (PubChem CID 22889196) has the molecular formula C24H26BrN3O6 and a molecular weight of 532.39 g/mol. Its IUPAC name is dibenzoyl 7-(2-bromoethyl)-1,4,7-triazonane-1,4-dicarboxylate.

Molecular Properties

Compound Namedibenzoyl 7-(2-bromoethyl)-1,4,7-triazonane-1,4-dicarboxylate
PubChem CID22889196
Molecular FormulaC24H26BrN3O6
Molecular Weight532.39 g/mol
Exact Mass531.10
IUPAC Namedibenzoyl 7-(2-bromoethyl)-1,4,7-triazonane-1,4-dicarboxylate
SMILESO=C(OC(=O)N1CCN(CCBr)CCN(C(=O)OC(=O)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C24H26BrN3O6/c25-11-12-26-13-15-27(23(31)33-21(29)19-7-3-1-4-8-19)17-18-28(16-14-26)24(32)34-22(30)20-9-5-2-6-10-20/h1-10H,11-18H2
InChIKeyZUEZZNUTTLYHOE-UHFFFAOYSA-N
XLogP3.25
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.39
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dibenzoyl 7-(2-bromoethyl)-1,4,7-triazonane-1,4-dicarboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dibenzoyl 7-(2-bromoethyl)-1,4,7-triazonane-1,4-dicarboxylate?
The IUPAC name of dibenzoyl 7-(2-bromoethyl)-1,4,7-triazonane-1,4-dicarboxylate (CID 22889196) is dibenzoyl 7-(2-bromoethyl)-1,4,7-triazonane-1,4-dicarboxylate.
What is the SMILES notation for dibenzoyl 7-(2-bromoethyl)-1,4,7-triazonane-1,4-dicarboxylate?
The canonical SMILES for dibenzoyl 7-(2-bromoethyl)-1,4,7-triazonane-1,4-dicarboxylate is O=C(OC(=O)N1CCN(CCBr)CCN(C(=O)OC(=O)c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of dibenzoyl 7-(2-bromoethyl)-1,4,7-triazonane-1,4-dicarboxylate?
The InChIKey is ZUEZZNUTTLYHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O6/c25-11-12-26-13-15-27(23(31)33-21(29)19-7-3-1-4-8-19)17-18-28(16-14-26)24(32)34-22(30)20-9-5-2-6-10-20/h1-10H,11-18H2.
What are the key properties of dibenzoyl 7-(2-bromoethyl)-1,4,7-triazonane-1,4-dicarboxylate?
dibenzoyl 7-(2-bromoethyl)-1,4,7-triazonane-1,4-dicarboxylate has a molecular weight of 532.39 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzoyl 7-(2-bromoethyl)-1,4,7-triazonane-1,4-dicarboxylate is sourced from PubChem (CID 22889196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).