4-methyl-1-(pyridin-1-ium-1-ylmethyl)pyridin-1-ium

C12H14N2+2 — CID 10587220

IUPAC4-methyl-1-(pyridin-1-ium-1-ylmethyl)pyridin-1-ium
SMILESCc1cc[n+](C[n+]2ccccc2)cc1
InChIInChI=1S/C12H14N2/c1-12-5-9-14(10-6-12)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3/q+2
InChIKeyHYTZYDNEIUKZNI-UHFFFAOYSA-N
MW186.26 g/mol
LogP1.08
Rot. Bonds2

About 4-methyl-1-(pyridin-1-ium-1-ylmethyl)pyridin-1-ium

4-methyl-1-(pyridin-1-ium-1-ylmethyl)pyridin-1-ium (PubChem CID 10587220) has the molecular formula C12H14N2+2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 4-methyl-1-(pyridin-1-ium-1-ylmethyl)pyridin-1-ium.

Molecular Properties

Compound Name4-methyl-1-(pyridin-1-ium-1-ylmethyl)pyridin-1-ium
PubChem CID10587220
Molecular FormulaC12H14N2+2
Molecular Weight186.26 g/mol
Exact Mass186.11
IUPAC Name4-methyl-1-(pyridin-1-ium-1-ylmethyl)pyridin-1-ium
SMILESCc1cc[n+](C[n+]2ccccc2)cc1
InChIInChI=1S/C12H14N2/c1-12-5-9-14(10-6-12)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3/q+2
InChIKeyHYTZYDNEIUKZNI-UHFFFAOYSA-N
XLogP1.08
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-methyl-1-(pyridin-1-ium-1-ylmethyl)pyridin-1-ium 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 4-methyl-1-(pyridin-1-ium-1-ylmethyl)pyridin-1-ium?
The IUPAC name of 4-methyl-1-(pyridin-1-ium-1-ylmethyl)pyridin-1-ium (CID 10587220) is 4-methyl-1-(pyridin-1-ium-1-ylmethyl)pyridin-1-ium.
What is the SMILES notation for 4-methyl-1-(pyridin-1-ium-1-ylmethyl)pyridin-1-ium?
The canonical SMILES for 4-methyl-1-(pyridin-1-ium-1-ylmethyl)pyridin-1-ium is Cc1cc[n+](C[n+]2ccccc2)cc1.
What is the InChIKey of 4-methyl-1-(pyridin-1-ium-1-ylmethyl)pyridin-1-ium?
The InChIKey is HYTZYDNEIUKZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2/c1-12-5-9-14(10-6-12)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3/q+2.
What are the key properties of 4-methyl-1-(pyridin-1-ium-1-ylmethyl)pyridin-1-ium?
4-methyl-1-(pyridin-1-ium-1-ylmethyl)pyridin-1-ium has a molecular weight of 186.26 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(pyridin-1-ium-1-ylmethyl)pyridin-1-ium is sourced from PubChem (CID 10587220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).