2-(2,5-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium;bis(2-(2,6-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium)

C48H60N3+3 — CID 163471923

About 2-(2,5-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium;bis(2-(2,6-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium)

2-(2,5-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium;bis(2-(2,6-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium) (PubChem CID 163471923) has the molecular formula C48H60N3+3 and a molecular weight of 679.03 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium;bis(2-(2,6-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium).

Molecular Properties

• Compound Name: 2-(2,5-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium;bis(2-(2,6-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium)
• PubChem CID: 163471923
• Molecular Formula: C48H60N3+3
• Molecular Weight: 679.03 g/mol
• Exact Mass: 678.48
• IUPAC Name: 2-(2,5-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium;bis(2-(2,6-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium)
• SMILES: Cc1cc(C)[n+](C)c(-c2c(C)cccc2C)c1.Cc1cc(C)[n+](C)c(-c2c(C)cccc2C)c1.Cc1ccc(C)c(-c2cc(C)cc(C)[n+]2C)c1
• InChI: InChI=1S/3C16H20N/c1-11-6-7-13(3)15(9-11)16-10-12(2)8-14(4)17(16)5;2*1-11-9-14(4)17(5)15(10-11)16-12(2)7-6-8-13(16)3/h3*6-10H,1-5H3/q3*+1
• InChIKey: GVWIJXHKQKTNJJ-UHFFFAOYSA-N
• XLogP: 10.24
• TPSA: 11.64 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.03
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium;bis(2-(2,6-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium)?

The IUPAC name of 2-(2,5-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium;bis(2-(2,6-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium) (CID 163471923) is 2-(2,5-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium;bis(2-(2,6-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium).

What is the SMILES notation for 2-(2,5-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium;bis(2-(2,6-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium)?

The canonical SMILES for 2-(2,5-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium;bis(2-(2,6-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium) is Cc1cc(C)[n+](C)c(-c2c(C)cccc2C)c1.Cc1cc(C)[n+](C)c(-c2c(C)cccc2C)c1.Cc1ccc(C)c(-c2cc(C)cc(C)[n+]2C)c1.

What is the InChIKey of 2-(2,5-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium;bis(2-(2,6-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium)?

The InChIKey is GVWIJXHKQKTNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H20N/c1-11-6-7-13(3)15(9-11)16-10-12(2)8-14(4)17(16)5;2*1-11-9-14(4)17(5)15(10-11)16-12(2)7-6-8-13(16)3/h3*6-10H,1-5H3/q3*+1.

What are the key properties of 2-(2,5-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium;bis(2-(2,6-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium)?

2-(2,5-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium;bis(2-(2,6-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium) has a molecular weight of 679.03 g/mol, XLogP of 10.24, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,5-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium;bis(2-(2,6-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium) is sourced from PubChem (CID 163471923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).