5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)-4-propan-2-ylsulfanylpyridin-1-ium

C19H26NS+ — CID 176724383

About 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)-4-propan-2-ylsulfanylpyridin-1-ium

5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)-4-propan-2-ylsulfanylpyridin-1-ium (PubChem CID 176724383) has the molecular formula C19H26NS+ and a molecular weight of 307.53 g/mol. Its IUPAC name is 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)-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-methylphenyl)-4-propan-2-ylsulfanylpyridin-1-ium
• PubChem CID: 176724383
• Molecular Formula: C19H26NS+
• Molecular Weight: 307.53 g/mol
• Exact Mass: 307.22
• IUPAC Name: 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)-4-propan-2-ylsulfanylpyridin-1-ium
• SMILES: [2H]C([2H])([2H])C([2H])(c1c[n+](C)c(-c2ccccc2C)cc1SC(C)C)C([2H])([2H])[2H]
• InChI: InChI=1S/C19H26NS/c1-13(2)17-12-20(6)18(11-19(17)21-14(3)4)16-10-8-7-9-15(16)5/h7-14H,1-6H3/q+1/i1D3,2D3,13D
• InChIKey: ZYJTUHUQGWIFCR-GYDXGMDDSA-N
• XLogP: 5.11
• TPSA: 3.88 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	307.53
LogP ≤ 5	5.11
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-methylphenyl)-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-methylphenyl)-4-propan-2-ylsulfanylpyridin-1-ium (CID 176724383) is 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)-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-methylphenyl)-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-methylphenyl)-4-propan-2-ylsulfanylpyridin-1-ium is [2H]C([2H])([2H])C([2H])(c1c[n+](C)c(-c2ccccc2C)cc1SC(C)C)C([2H])([2H])[2H].

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

The InChIKey is ZYJTUHUQGWIFCR-GYDXGMDDSA-N. The full InChI is InChI=1S/C19H26NS/c1-13(2)17-12-20(6)18(11-19(17)21-14(3)4)16-10-8-7-9-15(16)5/h7-14H,1-6H3/q+1/i1D3,2D3,13D.

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

5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)-4-propan-2-ylsulfanylpyridin-1-ium has a molecular weight of 307.53 g/mol, XLogP of 5.11, 6 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-methylphenyl)-4-propan-2-ylsulfanylpyridin-1-ium is sourced from PubChem (CID 176724383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).