[6-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-4-[dideuterio(trimethylsilyl)methyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane

C23H38NSi2+ — CID 168730801

About [6-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-4-[dideuterio(trimethylsilyl)methyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane

[6-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-4-[dideuterio(trimethylsilyl)methyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane (PubChem CID 168730801) has the molecular formula C23H38NSi2+ and a molecular weight of 387.75 g/mol. Its IUPAC name is [6-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-4-[dideuterio(trimethylsilyl)methyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [6-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-4-[dideuterio(trimethylsilyl)methyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane
• PubChem CID: 168730801
• Molecular Formula: C23H38NSi2+
• Molecular Weight: 387.75 g/mol
• Exact Mass: 387.27
• IUPAC Name: [6-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-4-[dideuterio(trimethylsilyl)methyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane
• SMILES: [2H]C(C)(C)c1ccc(-c2cc(C([2H])([2H])[Si](C)(C)C)c([Si](C)(C)C)c[n+]2C)c(C)c1
• InChI: InChI=1S/C23H38NSi2/c1-17(2)19-11-12-21(18(3)13-19)22-14-20(16-25(5,6)7)23(15-24(22)4)26(8,9)10/h11-15,17H,16H2,1-10H3/q+1/i16D2,17D
• InChIKey: YRXXYACELDLCDM-KPNPOICOSA-N
• XLogP: 5.58
• TPSA: 3.88 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.75
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-4-[dideuterio(trimethylsilyl)methyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane?

The IUPAC name of [6-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-4-[dideuterio(trimethylsilyl)methyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane (CID 168730801) is [6-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-4-[dideuterio(trimethylsilyl)methyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane.

What is the SMILES notation for [6-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-4-[dideuterio(trimethylsilyl)methyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane?

The canonical SMILES for [6-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-4-[dideuterio(trimethylsilyl)methyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane is [2H]C(C)(C)c1ccc(-c2cc(C([2H])([2H])[Si](C)(C)C)c([Si](C)(C)C)c[n+]2C)c(C)c1.

What is the InChIKey of [6-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-4-[dideuterio(trimethylsilyl)methyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane?

The InChIKey is YRXXYACELDLCDM-KPNPOICOSA-N. The full InChI is InChI=1S/C23H38NSi2/c1-17(2)19-11-12-21(18(3)13-19)22-14-20(16-25(5,6)7)23(15-24(22)4)26(8,9)10/h11-15,17H,16H2,1-10H3/q+1/i16D2,17D.

What are the key properties of [6-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-4-[dideuterio(trimethylsilyl)methyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane?

[6-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-4-[dideuterio(trimethylsilyl)methyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane has a molecular weight of 387.75 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-4-[dideuterio(trimethylsilyl)methyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane is sourced from PubChem (CID 168730801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).