1-(11-pyridin-1-ium-1-ylundecyl)pyridin-1-ium dibromide

C21H32Br2N2 — CID 11351920

IUPAC1-(11-pyridin-1-ium-1-ylundecyl)pyridin-1-ium dibromide
SMILES[Br-].[Br-].c1cc[n+](CCCCCCCCCCC[n+]2ccccc2)cc1
InChIInChI=1S/C21H32N2.2BrH/c1(2-4-6-10-16-22-18-12-8-13-19-22)3-5-7-11-17-23-20-14-9-15-21-23;;/h8-9,12-15,18-21H,1-7,10-11,16-17H2;2*1H/q+2;;/p-2
InChIKeyRCBQYFFDMCXGIU-UHFFFAOYSA-L
MW472.31 g/mol
LogP-1.52
Rot. Bonds12

About 1-(11-pyridin-1-ium-1-ylundecyl)pyridin-1-ium dibromide

1-(11-pyridin-1-ium-1-ylundecyl)pyridin-1-ium dibromide (PubChem CID 11351920) has the molecular formula C21H32Br2N2 and a molecular weight of 472.31 g/mol. Its IUPAC name is 1-(11-pyridin-1-ium-1-ylundecyl)pyridin-1-ium dibromide.

Molecular Properties

Compound Name1-(11-pyridin-1-ium-1-ylundecyl)pyridin-1-ium dibromide
PubChem CID11351920
Molecular FormulaC21H32Br2N2
Molecular Weight472.31 g/mol
Exact Mass470.09
IUPAC Name1-(11-pyridin-1-ium-1-ylundecyl)pyridin-1-ium dibromide
SMILES[Br-].[Br-].c1cc[n+](CCCCCCCCCCC[n+]2ccccc2)cc1
InChIInChI=1S/C21H32N2.2BrH/c1(2-4-6-10-16-22-18-12-8-13-19-22)3-5-7-11-17-23-20-14-9-15-21-23;;/h8-9,12-15,18-21H,1-7,10-11,16-17H2;2*1H/q+2;;/p-2
InChIKeyRCBQYFFDMCXGIU-UHFFFAOYSA-L
XLogP-1.52
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.31
LogP ≤ 5-1.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(11-pyridin-1-ium-1-ylundecyl)pyridin-1-ium dibromide 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 1-(11-pyridin-1-ium-1-ylundecyl)pyridin-1-ium dibromide?
The IUPAC name of 1-(11-pyridin-1-ium-1-ylundecyl)pyridin-1-ium dibromide (CID 11351920) is 1-(11-pyridin-1-ium-1-ylundecyl)pyridin-1-ium dibromide.
What is the SMILES notation for 1-(11-pyridin-1-ium-1-ylundecyl)pyridin-1-ium dibromide?
The canonical SMILES for 1-(11-pyridin-1-ium-1-ylundecyl)pyridin-1-ium dibromide is [Br-].[Br-].c1cc[n+](CCCCCCCCCCC[n+]2ccccc2)cc1.
What is the InChIKey of 1-(11-pyridin-1-ium-1-ylundecyl)pyridin-1-ium dibromide?
The InChIKey is RCBQYFFDMCXGIU-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H32N2.2BrH/c1(2-4-6-10-16-22-18-12-8-13-19-22)3-5-7-11-17-23-20-14-9-15-21-23;;/h8-9,12-15,18-21H,1-7,10-11,16-17H2;2*1H/q+2;;/p-2.
What are the key properties of 1-(11-pyridin-1-ium-1-ylundecyl)pyridin-1-ium dibromide?
1-(11-pyridin-1-ium-1-ylundecyl)pyridin-1-ium dibromide has a molecular weight of 472.31 g/mol, XLogP of -1.52, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(11-pyridin-1-ium-1-ylundecyl)pyridin-1-ium dibromide is sourced from PubChem (CID 11351920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).