bis(1,4-dimethyl-5-(2-methylbutan-2-yl)-2-(2-methylphenyl)pyridin-1-ium);1,4-dimethyl-5-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1,4-dimethyl-5-(2-methylbutan-2-yl)pyridin-1-ium

C78H108N4+4 — CID 158747889

About bis(1,4-dimethyl-5-(2-methylbutan-2-yl)-2-(2-methylphenyl)pyridin-1-ium);1,4-dimethyl-5-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1,4-dimethyl-5-(2-methylbutan-2-yl)pyridin-1-ium

bis(1,4-dimethyl-5-(2-methylbutan-2-yl)-2-(2-methylphenyl)pyridin-1-ium);1,4-dimethyl-5-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1,4-dimethyl-5-(2-methylbutan-2-yl)pyridin-1-ium (PubChem CID 158747889) has the molecular formula C78H108N4+4 and a molecular weight of 1104.77 g/mol. Its IUPAC name is bis(1,4-dimethyl-5-(2-methylbutan-2-yl)-2-(2-methylphenyl)pyridin-1-ium);1,4-dimethyl-5-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1,4-dimethyl-5-(2-methylbutan-2-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: bis(1,4-dimethyl-5-(2-methylbutan-2-yl)-2-(2-methylphenyl)pyridin-1-ium);1,4-dimethyl-5-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1,4-dimethyl-5-(2-methylbutan-2-yl)pyridin-1-ium
• PubChem CID: 158747889
• Molecular Formula: C78H108N4+4
• Molecular Weight: 1104.77 g/mol
• Exact Mass: 1103.87
• IUPAC Name: bis(1,4-dimethyl-5-(2-methylbutan-2-yl)-2-(2-methylphenyl)pyridin-1-ium);1,4-dimethyl-5-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1,4-dimethyl-5-(2-methylbutan-2-yl)pyridin-1-ium
• SMILES: CCC(C)(C)c1c[n+](C)c(-c2ccc(C)cc2C)cc1C.CCC(C)(C)c1c[n+](C)c(-c2ccccc2C)cc1C.CCC(C)(C)c1c[n+](C)c(-c2ccccc2C)cc1C.[2H]C([2H])([2H])c1ccc(-c2cc(C)c(C(C)(C)CC)c[n+]2C)c(C)c1
• InChI: InChI=1S/2C20H28N.2C19H26N/c2*1-8-20(5,6)18-13-21(7)19(12-16(18)4)17-10-9-14(2)11-15(17)3;2*1-7-19(4,5)17-13-20(6)18(12-15(17)3)16-11-9-8-10-14(16)2/h2*9-13H,8H2,1-7H3;2*8-13H,7H2,1-6H3/q4*+1/i2D3
• InChIKey: VENIXSZPOWIZCG-AMIQLMFASA-N
• XLogP: 18.55
• TPSA: 15.52 Ų
• Rotatable Bonds: 13
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1104.77
LogP ≤ 5	18.55
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 bis(1,4-dimethyl-5-(2-methylbutan-2-yl)-2-(2-methylphenyl)pyridin-1-ium);1,4-dimethyl-5-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1,4-dimethyl-5-(2-methylbutan-2-yl)pyridin-1-ium?

The IUPAC name of bis(1,4-dimethyl-5-(2-methylbutan-2-yl)-2-(2-methylphenyl)pyridin-1-ium);1,4-dimethyl-5-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1,4-dimethyl-5-(2-methylbutan-2-yl)pyridin-1-ium (CID 158747889) is bis(1,4-dimethyl-5-(2-methylbutan-2-yl)-2-(2-methylphenyl)pyridin-1-ium);1,4-dimethyl-5-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1,4-dimethyl-5-(2-methylbutan-2-yl)pyridin-1-ium.

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

The canonical SMILES for bis(1,4-dimethyl-5-(2-methylbutan-2-yl)-2-(2-methylphenyl)pyridin-1-ium);1,4-dimethyl-5-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1,4-dimethyl-5-(2-methylbutan-2-yl)pyridin-1-ium is CCC(C)(C)c1c[n+](C)c(-c2ccc(C)cc2C)cc1C.CCC(C)(C)c1c[n+](C)c(-c2ccccc2C)cc1C.CCC(C)(C)c1c[n+](C)c(-c2ccccc2C)cc1C.[2H]C([2H])([2H])c1ccc(-c2cc(C)c(C(C)(C)CC)c[n+]2C)c(C)c1.

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

The InChIKey is VENIXSZPOWIZCG-AMIQLMFASA-N. The full InChI is InChI=1S/2C20H28N.2C19H26N/c2*1-8-20(5,6)18-13-21(7)19(12-16(18)4)17-10-9-14(2)11-15(17)3;2*1-7-19(4,5)17-13-20(6)18(12-15(17)3)16-11-9-8-10-14(16)2/h2*9-13H,8H2,1-7H3;2*8-13H,7H2,1-6H3/q4*+1/i2D3;;;.

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

bis(1,4-dimethyl-5-(2-methylbutan-2-yl)-2-(2-methylphenyl)pyridin-1-ium);1,4-dimethyl-5-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1,4-dimethyl-5-(2-methylbutan-2-yl)pyridin-1-ium has a molecular weight of 1104.77 g/mol, XLogP of 18.55, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1,4-dimethyl-5-(2-methylbutan-2-yl)-2-(2-methylphenyl)pyridin-1-ium);1,4-dimethyl-5-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1,4-dimethyl-5-(2-methylbutan-2-yl)pyridin-1-ium is sourced from PubChem (CID 158747889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).