2-pyridin-1-ium-1-yl-1-pyridin-2-ylpyridin-1-ium

C15H13N3+2 — CID 67066972

IUPAC2-pyridin-1-ium-1-yl-1-pyridin-2-ylpyridin-1-ium
SMILESc1cc[n+](-c2cccc[n+]2-c2ccccn2)cc1
InChIInChI=1S/C15H13N3/c1-5-11-17(12-6-1)15-9-3-7-13-18(15)14-8-2-4-10-16-14/h1-13H/q+2
InChIKeyIBQOTJCYTMZIPY-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.63
Rot. Bonds2

About 2-pyridin-1-ium-1-yl-1-pyridin-2-ylpyridin-1-ium

2-pyridin-1-ium-1-yl-1-pyridin-2-ylpyridin-1-ium (PubChem CID 67066972) has the molecular formula C15H13N3+2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-pyridin-1-ium-1-yl-1-pyridin-2-ylpyridin-1-ium.

Molecular Properties

Compound Name2-pyridin-1-ium-1-yl-1-pyridin-2-ylpyridin-1-ium
PubChem CID67066972
Molecular FormulaC15H13N3+2
Molecular Weight235.29 g/mol
Exact Mass235.11
IUPAC Name2-pyridin-1-ium-1-yl-1-pyridin-2-ylpyridin-1-ium
SMILESc1cc[n+](-c2cccc[n+]2-c2ccccn2)cc1
InChIInChI=1S/C15H13N3/c1-5-11-17(12-6-1)15-9-3-7-13-18(15)14-8-2-4-10-16-14/h1-13H/q+2
InChIKeyIBQOTJCYTMZIPY-UHFFFAOYSA-N
XLogP1.63
TPSA20.65 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-1-ium-1-yl-1-pyridin-2-ylpyridin-1-ium?
The IUPAC name of 2-pyridin-1-ium-1-yl-1-pyridin-2-ylpyridin-1-ium (CID 67066972) is 2-pyridin-1-ium-1-yl-1-pyridin-2-ylpyridin-1-ium.
What is the SMILES notation for 2-pyridin-1-ium-1-yl-1-pyridin-2-ylpyridin-1-ium?
The canonical SMILES for 2-pyridin-1-ium-1-yl-1-pyridin-2-ylpyridin-1-ium is c1cc[n+](-c2cccc[n+]2-c2ccccn2)cc1.
What is the InChIKey of 2-pyridin-1-ium-1-yl-1-pyridin-2-ylpyridin-1-ium?
The InChIKey is IBQOTJCYTMZIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3/c1-5-11-17(12-6-1)15-9-3-7-13-18(15)14-8-2-4-10-16-14/h1-13H/q+2.
What are the key properties of 2-pyridin-1-ium-1-yl-1-pyridin-2-ylpyridin-1-ium?
2-pyridin-1-ium-1-yl-1-pyridin-2-ylpyridin-1-ium has a molecular weight of 235.29 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-1-ium-1-yl-1-pyridin-2-ylpyridin-1-ium is sourced from PubChem (CID 67066972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).