1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,4-dimethylpyridin-1-ium);bis(2-(2,6-dimethylphenyl)-1,4-dimethylpyridin-1-ium);bis(1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium)

C105H126N7+7 — CID 162081982

About 1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,4-dimethylpyridin-1-ium);bis(2-(2,6-dimethylphenyl)-1,4-dimethylpyridin-1-ium);bis(1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium)

1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,4-dimethylpyridin-1-ium);bis(2-(2,6-dimethylphenyl)-1,4-dimethylpyridin-1-ium);bis(1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium) (PubChem CID 162081982) has the molecular formula C105H126N7+7 and a molecular weight of 1489.23 g/mol. Its IUPAC name is 1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,4-dimethylpyridin-1-ium);bis(2-(2,6-dimethylphenyl)-1,4-dimethylpyridin-1-ium);bis(1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium).

Molecular Properties

• Compound Name: 1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,4-dimethylpyridin-1-ium);bis(2-(2,6-dimethylphenyl)-1,4-dimethylpyridin-1-ium);bis(1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium)
• PubChem CID: 162081982
• Molecular Formula: C105H126N7+7
• Molecular Weight: 1489.23 g/mol
• Exact Mass: 1488.02
• IUPAC Name: 1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,4-dimethylpyridin-1-ium);bis(2-(2,6-dimethylphenyl)-1,4-dimethylpyridin-1-ium);bis(1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium)
• SMILES: Cc1cc[n+](C)c(-c2c(C)cccc2C)c1.Cc1cc[n+](C)c(-c2c(C)cccc2C)c1.Cc1ccc(C)c(-c2cc(C)cc[n+]2C)c1.Cc1ccc(C)c(-c2cc(C)cc[n+]2C)c1.Cc1ccccc1-c1c(C)c(C)cc[n+]1C.Cc1ccccc1-c1c(C)c(C)cc[n+]1C.[2H]C([2H])([2H])c1ccc(-c2cc(C)cc[n+]2C)c(C)c1
• InChI: InChI=1S/7C15H18N/c1-11-5-6-14(13(3)9-11)15-10-12(2)7-8-16(15)4;2*1-11-5-6-13(3)14(9-11)15-10-12(2)7-8-16(15)4;2*1-11-8-9-16(4)14(10-11)15-12(2)6-5-7-13(15)3;2*1-11-9-10-16(4)15(13(11)3)14-8-6-5-7-12(14)2/h7*5-10H,1-4H3/q7*+1/i1D3
• InChIKey: GRPKSMVZFUGNEP-HUMRQPPHSA-N
• XLogP: 21.72
• TPSA: 27.16 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1489.23
LogP ≤ 5	21.72
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 1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,4-dimethylpyridin-1-ium);bis(2-(2,6-dimethylphenyl)-1,4-dimethylpyridin-1-ium);bis(1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium)?

The IUPAC name of 1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,4-dimethylpyridin-1-ium);bis(2-(2,6-dimethylphenyl)-1,4-dimethylpyridin-1-ium);bis(1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium) (CID 162081982) is 1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,4-dimethylpyridin-1-ium);bis(2-(2,6-dimethylphenyl)-1,4-dimethylpyridin-1-ium);bis(1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium).

What is the SMILES notation for 1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,4-dimethylpyridin-1-ium);bis(2-(2,6-dimethylphenyl)-1,4-dimethylpyridin-1-ium);bis(1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium)?

The canonical SMILES for 1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,4-dimethylpyridin-1-ium);bis(2-(2,6-dimethylphenyl)-1,4-dimethylpyridin-1-ium);bis(1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium) is Cc1cc[n+](C)c(-c2c(C)cccc2C)c1.Cc1cc[n+](C)c(-c2c(C)cccc2C)c1.Cc1ccc(C)c(-c2cc(C)cc[n+]2C)c1.Cc1ccc(C)c(-c2cc(C)cc[n+]2C)c1.Cc1ccccc1-c1c(C)c(C)cc[n+]1C.Cc1ccccc1-c1c(C)c(C)cc[n+]1C.[2H]C([2H])([2H])c1ccc(-c2cc(C)cc[n+]2C)c(C)c1.

What is the InChIKey of 1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,4-dimethylpyridin-1-ium);bis(2-(2,6-dimethylphenyl)-1,4-dimethylpyridin-1-ium);bis(1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium)?

The InChIKey is GRPKSMVZFUGNEP-HUMRQPPHSA-N. The full InChI is InChI=1S/7C15H18N/c1-11-5-6-14(13(3)9-11)15-10-12(2)7-8-16(15)4;2*1-11-5-6-13(3)14(9-11)15-10-12(2)7-8-16(15)4;2*1-11-8-9-16(4)14(10-11)15-12(2)6-5-7-13(15)3;2*1-11-9-10-16(4)15(13(11)3)14-8-6-5-7-12(14)2/h7*5-10H,1-4H3/q7*+1/i1D3;;;;;;.

What are the key properties of 1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,4-dimethylpyridin-1-ium);bis(2-(2,6-dimethylphenyl)-1,4-dimethylpyridin-1-ium);bis(1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium)?

1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,4-dimethylpyridin-1-ium);bis(2-(2,6-dimethylphenyl)-1,4-dimethylpyridin-1-ium);bis(1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium) has a molecular weight of 1489.23 g/mol, XLogP of 21.72, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,4-dimethylpyridin-1-ium);bis(2-(2,6-dimethylphenyl)-1,4-dimethylpyridin-1-ium);bis(1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium) is sourced from PubChem (CID 162081982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).