SPQUEDSALIKDNL-UHFFFAOYSA-N

C₂₆H₄₁F₃N₅O₆PSSi₂ — CID 152762156

About SPQUEDSALIKDNL-UHFFFAOYSA-N

SPQUEDSALIKDNL-UHFFFAOYSA-N (PubChem CID 152762156) has the molecular formula C₂₆H₄₁F₃N₅O₆PSSi₂ and a molecular weight of 695.85 g/mol. Its IUPAC name is [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-(trifluoromethyl)phenyl]methyl N-[2-(2-carbamothioylhydrazinyl)-4-methyl-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: SPQUEDSALIKDNL-UHFFFAOYSA-N
• PubChem CID: 152762156
• Molecular Formula: C₂₆H₄₁F₃N₅O₆PSSi₂
• Molecular Weight: 695.85 g/mol
• Exact Mass: 695.20
• IUPAC Name: [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-(trifluoromethyl)phenyl]methyl N-[2-(2-carbamothioylhydrazinyl)-4-methyl-3-pyridinyl]carbamate
• SMILES: Cc1ccnc(NNC(N)=S)c1NC(=O)OCc1cc(C(F)(F)F)ccc1OP(=O)(OCC[Si](C)(C)C)OCC[Si](C)(C)C
• InChI: InChI=1S/C26H41F3N5O6PSSi2/c1-18-10-11-31-23(33-34-24(30)42)22(18)32-25(35)37-17-19-16-20(26(27,28)29)8-9-21(19)40-41(36,38-12-14-43(2,3)4)39-13-15-44(5,6)7/h8-11,16H,12-15,17H2,1-7H3,(H,31,33)(H,32,35)(H3,30,34,42)
• InChIKey: SPQUEDSALIKDNL-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 146.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.85
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of SPQUEDSALIKDNL-UHFFFAOYSA-N?

The IUPAC name of SPQUEDSALIKDNL-UHFFFAOYSA-N (CID 152762156) is [2-[bis(2-trimethylsilylethoxy)phosphoryloxy]-5-(trifluoromethyl)phenyl]methyl N-[2-(2-carbamothioylhydrazinyl)-4-methyl-3-pyridinyl]carbamate.

What is the SMILES notation for SPQUEDSALIKDNL-UHFFFAOYSA-N?

The canonical SMILES for SPQUEDSALIKDNL-UHFFFAOYSA-N is Cc1ccnc(NNC(N)=S)c1NC(=O)OCc1cc(C(F)(F)F)ccc1OP(=O)(OCC[Si](C)(C)C)OCC[Si](C)(C)C.

What is the InChIKey of SPQUEDSALIKDNL-UHFFFAOYSA-N?

The InChIKey is SPQUEDSALIKDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41F3N5O6PSSi2/c1-18-10-11-31-23(33-34-24(30)42)22(18)32-25(35)37-17-19-16-20(26(27,28)29)8-9-21(19)40-41(36,38-12-14-43(2,3)4)39-13-15-44(5,6)7/h8-11,16H,12-15,17H2,1-7H3,(H,31,33)(H,32,35)(H3,30,34,42).

What are the key properties of SPQUEDSALIKDNL-UHFFFAOYSA-N?

SPQUEDSALIKDNL-UHFFFAOYSA-N has a molecular weight of 695.85 g/mol, XLogP of 7.51, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for SPQUEDSALIKDNL-UHFFFAOYSA-N is sourced from PubChem (CID 152762156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152762156 — identifiers, structure, computed properties (public domain)

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