5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-propan-2-ylsulfanylpyridin-1-ium

C26H32NS+ — CID 177095977

About 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-propan-2-ylsulfanylpyridin-1-ium

5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-propan-2-ylsulfanylpyridin-1-ium (PubChem CID 177095977) has the molecular formula C26H32NS+ and a molecular weight of 400.68 g/mol. Its IUPAC name is 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-propan-2-ylsulfanylpyridin-1-ium.

Molecular Properties

• Compound Name: 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-propan-2-ylsulfanylpyridin-1-ium
• PubChem CID: 177095977
• Molecular Formula: C26H32NS+
• Molecular Weight: 400.68 g/mol
• Exact Mass: 400.29
• IUPAC Name: 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-propan-2-ylsulfanylpyridin-1-ium
• SMILES: [2H]C([2H])([2H])c1cc(C)c(-c2cc(SC(C)C)c(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c[n+]2C)cc1-c1ccccc1
• InChI: InChI=1S/C26H32NS/c1-17(2)24-16-27(7)25(15-26(24)28-18(3)4)23-14-22(19(5)13-20(23)6)21-11-9-8-10-12-21/h8-18H,1-7H3/q+1/i1D3,2D3,5D3,17D
• InChIKey: UCHYZPUKTYSIRT-XIDPLSMZSA-N
• XLogP: 7.09
• TPSA: 3.88 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.68
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-propan-2-ylsulfanylpyridin-1-ium?

The IUPAC name of 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-propan-2-ylsulfanylpyridin-1-ium (CID 177095977) is 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-propan-2-ylsulfanylpyridin-1-ium.

What is the SMILES notation for 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-propan-2-ylsulfanylpyridin-1-ium?

The canonical SMILES for 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-propan-2-ylsulfanylpyridin-1-ium is [2H]C([2H])([2H])c1cc(C)c(-c2cc(SC(C)C)c(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c[n+]2C)cc1-c1ccccc1.

What is the InChIKey of 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-propan-2-ylsulfanylpyridin-1-ium?

The InChIKey is UCHYZPUKTYSIRT-XIDPLSMZSA-N. The full InChI is InChI=1S/C26H32NS/c1-17(2)24-16-27(7)25(15-26(24)28-18(3)4)23-14-22(19(5)13-20(23)6)21-11-9-8-10-12-21/h8-18H,1-7H3/q+1/i1D3,2D3,5D3,17D.

What are the key properties of 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-propan-2-ylsulfanylpyridin-1-ium?

5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-propan-2-ylsulfanylpyridin-1-ium has a molecular weight of 400.68 g/mol, XLogP of 7.09, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-propan-2-ylsulfanylpyridin-1-ium is sourced from PubChem (CID 177095977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).