1-methyl-3-pyridin-1-ium-1-ylpyridin-1-ium

C11H12N2+2 — CID 69032803

IUPAC1-methyl-3-pyridin-1-ium-1-ylpyridin-1-ium
SMILESC[n+]1cccc(-[n+]2ccccc2)c1
InChIInChI=1S/C11H12N2/c1-12-7-5-6-11(10-12)13-8-3-2-4-9-13/h2-10H,1H3/q+2
InChIKeyHIKWIGNPUPPRBZ-UHFFFAOYSA-N
MW172.23 g/mol
LogP0.79
Rot. Bonds1

About 1-methyl-3-pyridin-1-ium-1-ylpyridin-1-ium

1-methyl-3-pyridin-1-ium-1-ylpyridin-1-ium (PubChem CID 69032803) has the molecular formula C11H12N2+2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 1-methyl-3-pyridin-1-ium-1-ylpyridin-1-ium.

Molecular Properties

Compound Name1-methyl-3-pyridin-1-ium-1-ylpyridin-1-ium
PubChem CID69032803
Molecular FormulaC11H12N2+2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name1-methyl-3-pyridin-1-ium-1-ylpyridin-1-ium
SMILESC[n+]1cccc(-[n+]2ccccc2)c1
InChIInChI=1S/C11H12N2/c1-12-7-5-6-11(10-12)13-8-3-2-4-9-13/h2-10H,1H3/q+2
InChIKeyHIKWIGNPUPPRBZ-UHFFFAOYSA-N
XLogP0.79
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-methyl-3-pyridin-1-ium-1-ylpyridin-1-ium?
The IUPAC name of 1-methyl-3-pyridin-1-ium-1-ylpyridin-1-ium (CID 69032803) is 1-methyl-3-pyridin-1-ium-1-ylpyridin-1-ium.
What is the SMILES notation for 1-methyl-3-pyridin-1-ium-1-ylpyridin-1-ium?
The canonical SMILES for 1-methyl-3-pyridin-1-ium-1-ylpyridin-1-ium is C[n+]1cccc(-[n+]2ccccc2)c1.
What is the InChIKey of 1-methyl-3-pyridin-1-ium-1-ylpyridin-1-ium?
The InChIKey is HIKWIGNPUPPRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2/c1-12-7-5-6-11(10-12)13-8-3-2-4-9-13/h2-10H,1H3/q+2.
What are the key properties of 1-methyl-3-pyridin-1-ium-1-ylpyridin-1-ium?
1-methyl-3-pyridin-1-ium-1-ylpyridin-1-ium has a molecular weight of 172.23 g/mol, XLogP of 0.79, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-pyridin-1-ium-1-ylpyridin-1-ium is sourced from PubChem (CID 69032803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).