bis(1-benzylpyridin-1-ium-4-yl)diazene dibromide

C24H22Br2N4 — CID 10768439

IUPACbis(1-benzylpyridin-1-ium-4-yl)diazene dibromide
SMILES[Br-].[Br-].c1ccc(C[n+]2ccc(/N=N/c3cc[n+](Cc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C24H22N4.2BrH/c1-3-7-21(8-4-1)19-27-15-11-23(12-16-27)25-26-24-13-17-28(18-14-24)20-22-9-5-2-6-10-22;;/h1-18H,19-20H2;2*1H/q+2;;/p-2
InChIKeyCSXZXTGNAXEZLT-UHFFFAOYSA-L
MW526.28 g/mol
LogP-1.22
Rot. Bonds6

About bis(1-benzylpyridin-1-ium-4-yl)diazene dibromide

bis(1-benzylpyridin-1-ium-4-yl)diazene dibromide (PubChem CID 10768439) has the molecular formula C24H22Br2N4 and a molecular weight of 526.28 g/mol. Its IUPAC name is bis(1-benzylpyridin-1-ium-4-yl)diazene dibromide.

Molecular Properties

Compound Namebis(1-benzylpyridin-1-ium-4-yl)diazene dibromide
PubChem CID10768439
Molecular FormulaC24H22Br2N4
Molecular Weight526.28 g/mol
Exact Mass524.02
IUPAC Namebis(1-benzylpyridin-1-ium-4-yl)diazene dibromide
SMILES[Br-].[Br-].c1ccc(C[n+]2ccc(/N=N/c3cc[n+](Cc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C24H22N4.2BrH/c1-3-7-21(8-4-1)19-27-15-11-23(12-16-27)25-26-24-13-17-28(18-14-24)20-22-9-5-2-6-10-22;;/h1-18H,19-20H2;2*1H/q+2;;/p-2
InChIKeyCSXZXTGNAXEZLT-UHFFFAOYSA-L
XLogP-1.22
TPSA32.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.28
LogP ≤ 5-1.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1-benzylpyridin-1-ium-4-yl)diazene dibromide?
The IUPAC name of bis(1-benzylpyridin-1-ium-4-yl)diazene dibromide (CID 10768439) is bis(1-benzylpyridin-1-ium-4-yl)diazene dibromide.
What is the SMILES notation for bis(1-benzylpyridin-1-ium-4-yl)diazene dibromide?
The canonical SMILES for bis(1-benzylpyridin-1-ium-4-yl)diazene dibromide is [Br-].[Br-].c1ccc(C[n+]2ccc(/N=N/c3cc[n+](Cc4ccccc4)cc3)cc2)cc1.
What is the InChIKey of bis(1-benzylpyridin-1-ium-4-yl)diazene dibromide?
The InChIKey is CSXZXTGNAXEZLT-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H22N4.2BrH/c1-3-7-21(8-4-1)19-27-15-11-23(12-16-27)25-26-24-13-17-28(18-14-24)20-22-9-5-2-6-10-22;;/h1-18H,19-20H2;2*1H/q+2;;/p-2.
What are the key properties of bis(1-benzylpyridin-1-ium-4-yl)diazene dibromide?
bis(1-benzylpyridin-1-ium-4-yl)diazene dibromide has a molecular weight of 526.28 g/mol, XLogP of -1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-benzylpyridin-1-ium-4-yl)diazene dibromide is sourced from PubChem (CID 10768439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).