1-(pyridin-2-ylmethyl)pyridin-1-ium-3-amine bromide

C11H12BrN3 — CID 652761

IUPAC1-(pyridin-2-ylmethyl)pyridin-1-ium-3-amine bromide
SMILESNc1ccc[n+](Cc2ccccn2)c1.[Br-]
InChIInChI=1S/C11H12N3.BrH/c12-10-4-3-7-14(8-10)9-11-5-1-2-6-13-11;/h1-8H,9,12H2;1H/q+1;/p-1
InChIKeyPBROOCXVDYKBJH-UHFFFAOYSA-M
MW266.14 g/mol
LogP-2.00
Rot. Bonds2

About 1-(pyridin-2-ylmethyl)pyridin-1-ium-3-amine bromide

1-(pyridin-2-ylmethyl)pyridin-1-ium-3-amine bromide (PubChem CID 652761) has the molecular formula C11H12BrN3 and a molecular weight of 266.14 g/mol. Its IUPAC name is 1-(pyridin-2-ylmethyl)pyridin-1-ium-3-amine bromide.

Molecular Properties

Compound Name1-(pyridin-2-ylmethyl)pyridin-1-ium-3-amine bromide
PubChem CID652761
Molecular FormulaC11H12BrN3
Molecular Weight266.14 g/mol
Exact Mass265.02
IUPAC Name1-(pyridin-2-ylmethyl)pyridin-1-ium-3-amine bromide
SMILESNc1ccc[n+](Cc2ccccn2)c1.[Br-]
InChIInChI=1S/C11H12N3.BrH/c12-10-4-3-7-14(8-10)9-11-5-1-2-6-13-11;/h1-8H,9,12H2;1H/q+1;/p-1
InChIKeyPBROOCXVDYKBJH-UHFFFAOYSA-M
XLogP-2.00
TPSA42.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 5-2.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(pyridin-2-ylmethyl)pyridin-1-ium-3-amine bromide 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-(pyridin-2-ylmethyl)pyridin-1-ium-3-amine bromide?
The IUPAC name of 1-(pyridin-2-ylmethyl)pyridin-1-ium-3-amine bromide (CID 652761) is 1-(pyridin-2-ylmethyl)pyridin-1-ium-3-amine bromide.
What is the SMILES notation for 1-(pyridin-2-ylmethyl)pyridin-1-ium-3-amine bromide?
The canonical SMILES for 1-(pyridin-2-ylmethyl)pyridin-1-ium-3-amine bromide is Nc1ccc[n+](Cc2ccccn2)c1.[Br-].
What is the InChIKey of 1-(pyridin-2-ylmethyl)pyridin-1-ium-3-amine bromide?
The InChIKey is PBROOCXVDYKBJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12N3.BrH/c12-10-4-3-7-14(8-10)9-11-5-1-2-6-13-11;/h1-8H,9,12H2;1H/q+1;/p-1.
What are the key properties of 1-(pyridin-2-ylmethyl)pyridin-1-ium-3-amine bromide?
1-(pyridin-2-ylmethyl)pyridin-1-ium-3-amine bromide has a molecular weight of 266.14 g/mol, XLogP of -2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-2-ylmethyl)pyridin-1-ium-3-amine bromide is sourced from PubChem (CID 652761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).