2-[2,5-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[2,5-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-[2,5-dimethyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium

C56H76N3+3 — CID 158175773

About 2-[2,5-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[2,5-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-[2,5-dimethyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium

2-[2,5-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[2,5-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-[2,5-dimethyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 158175773) has the molecular formula C56H76N3+3 and a molecular weight of 812.37 g/mol. Its IUPAC name is 2-[2,5-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[2,5-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-[2,5-dimethyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 2-[2,5-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[2,5-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-[2,5-dimethyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 158175773
• Molecular Formula: C56H76N3+3
• Molecular Weight: 812.37 g/mol
• Exact Mass: 811.73
• IUPAC Name: 2-[2,5-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[2,5-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-[2,5-dimethyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium
• SMILES: [2H]C([2H])([2H])C([2H])(C)c1ccc(-c2cc(C)c(C([2H])(C)C([2H])([2H])[2H])cc2C)[n+](C)c1.[2H]C([2H])([2H])c1c[n+](C)c(-c2cc(C)c(C([2H])(C)C([2H])([2H])[2H])cc2C)cc1C.[2H]C([2H])([2H])c1cc(C)c(-c2cc(C)c(C([2H])([2H])[2H])c[n+]2C)cc1C
• InChI: InChI=1S/C20H28N.C19H26N.C17H22N/c1-13(2)17-8-9-20(21(7)12-17)19-11-15(5)18(14(3)4)10-16(19)6;1-12(2)17-8-15(5)18(9-14(17)4)19-10-13(3)16(6)11-20(19)7;1-11-7-14(4)16(8-12(11)2)17-9-13(3)15(5)10-18(17)6/h8-14H,1-7H3;8-12H,1-7H3;7-10H,1-6H3/q3*+1/i1D3,3D3,13D,14D;1D3,6D3,12D;1D3,5D3
• InChIKey: NERVSTHGYZDLKE-VWFVWIBYSA-N
• XLogP: 13.30
• TPSA: 11.64 Ų
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.37
LogP ≤ 5	13.30
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-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[2,5-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-[2,5-dimethyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 2-[2,5-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[2,5-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-[2,5-dimethyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium (CID 158175773) is 2-[2,5-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[2,5-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-[2,5-dimethyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium.

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

The canonical SMILES for 2-[2,5-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[2,5-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-[2,5-dimethyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])C([2H])(C)c1ccc(-c2cc(C)c(C([2H])(C)C([2H])([2H])[2H])cc2C)[n+](C)c1.[2H]C([2H])([2H])c1c[n+](C)c(-c2cc(C)c(C([2H])(C)C([2H])([2H])[2H])cc2C)cc1C.[2H]C([2H])([2H])c1cc(C)c(-c2cc(C)c(C([2H])([2H])[2H])c[n+]2C)cc1C.

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

The InChIKey is NERVSTHGYZDLKE-VWFVWIBYSA-N. The full InChI is InChI=1S/C20H28N.C19H26N.C17H22N/c1-13(2)17-8-9-20(21(7)12-17)19-11-15(5)18(14(3)4)10-16(19)6;1-12(2)17-8-15(5)18(9-14(17)4)19-10-13(3)16(6)11-20(19)7;1-11-7-14(4)16(8-12(11)2)17-9-13(3)15(5)10-18(17)6/h8-14H,1-7H3;8-12H,1-7H3;7-10H,1-6H3/q3*+1/i1D3,3D3,13D,14D;1D3,6D3,12D;1D3,5D3.

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

2-[2,5-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[2,5-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-[2,5-dimethyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 812.37 g/mol, XLogP of 13.30, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,5-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[2,5-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-[2,5-dimethyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 158175773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).