1,3,4,5-tetramethyl-2-(2-methylphenyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium

C31H38N2+2 — CID 161077986

About 1,3,4,5-tetramethyl-2-(2-methylphenyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium

1,3,4,5-tetramethyl-2-(2-methylphenyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium (PubChem CID 161077986) has the molecular formula C31H38N2+2 and a molecular weight of 438.66 g/mol. Its IUPAC name is 1,3,4,5-tetramethyl-2-(2-methylphenyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 1,3,4,5-tetramethyl-2-(2-methylphenyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium
• PubChem CID: 161077986
• Molecular Formula: C31H38N2+2
• Molecular Weight: 438.66 g/mol
• Exact Mass: 438.30
• IUPAC Name: 1,3,4,5-tetramethyl-2-(2-methylphenyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium
• SMILES: Cc1ccccc1-c1c(C)c(C)c(C)c[n+]1C.Cc1ccccc1-c1c(C)c(C)cc[n+]1C
• InChI: InChI=1S/C16H20N.C15H18N/c1-11-8-6-7-9-15(11)16-14(4)13(3)12(2)10-17(16)5;1-11-9-10-16(4)15(13(11)3)14-8-6-5-7-12(14)2/h6-10H,1-5H3;5-10H,1-4H3/q2*+1
• InChIKey: IUMROJAJNCKONG-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 7.76 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.66
LogP ≤ 5	6.52
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 1,3,4,5-tetramethyl-2-(2-methylphenyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium?

The IUPAC name of 1,3,4,5-tetramethyl-2-(2-methylphenyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium (CID 161077986) is 1,3,4,5-tetramethyl-2-(2-methylphenyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium.

What is the SMILES notation for 1,3,4,5-tetramethyl-2-(2-methylphenyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium?

The canonical SMILES for 1,3,4,5-tetramethyl-2-(2-methylphenyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium is Cc1ccccc1-c1c(C)c(C)c(C)c[n+]1C.Cc1ccccc1-c1c(C)c(C)cc[n+]1C.

What is the InChIKey of 1,3,4,5-tetramethyl-2-(2-methylphenyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium?

The InChIKey is IUMROJAJNCKONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N.C15H18N/c1-11-8-6-7-9-15(11)16-14(4)13(3)12(2)10-17(16)5;1-11-9-10-16(4)15(13(11)3)14-8-6-5-7-12(14)2/h6-10H,1-5H3;5-10H,1-4H3/q2*+1.

What are the key properties of 1,3,4,5-tetramethyl-2-(2-methylphenyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium?

1,3,4,5-tetramethyl-2-(2-methylphenyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium has a molecular weight of 438.66 g/mol, XLogP of 6.52, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,4,5-tetramethyl-2-(2-methylphenyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 161077986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).