4-[1-[2-[2-[5-[3-[hydroxy(dimethyl)silyl]phenyl]-4-oxopentoxy]ethoxy]ethyl]triazol-4-yl]butyl dihydrogen phosphate

C23H38N3O8PSi — CID 160521411

About 4-[1-[2-[2-[5-[3-[hydroxy(dimethyl)silyl]phenyl]-4-oxopentoxy]ethoxy]ethyl]triazol-4-yl]butyl dihydrogen phosphate

4-[1-[2-[2-[5-[3-[hydroxy(dimethyl)silyl]phenyl]-4-oxopentoxy]ethoxy]ethyl]triazol-4-yl]butyl dihydrogen phosphate (PubChem CID 160521411) has the molecular formula C23H38N3O8PSi and a molecular weight of 543.63 g/mol. Its IUPAC name is 4-[1-[2-[2-[5-[3-[hydroxy(dimethyl)silyl]phenyl]-4-oxopentoxy]ethoxy]ethyl]triazol-4-yl]butyl dihydrogen phosphate.

Molecular Properties

• Compound Name: 4-[1-[2-[2-[5-[3-[hydroxy(dimethyl)silyl]phenyl]-4-oxopentoxy]ethoxy]ethyl]triazol-4-yl]butyl dihydrogen phosphate
• PubChem CID: 160521411
• Molecular Formula: C23H38N3O8PSi
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.22
• IUPAC Name: 4-[1-[2-[2-[5-[3-[hydroxy(dimethyl)silyl]phenyl]-4-oxopentoxy]ethoxy]ethyl]triazol-4-yl]butyl dihydrogen phosphate
• SMILES: C[Si](C)(O)c1cccc(CC(=O)CCCOCCOCCn2cc(CCCCOP(=O)(O)O)nn2)c1
• InChI: InChI=1S/C23H38N3O8PSi/c1-36(2,31)23-10-5-7-20(18-23)17-22(27)9-6-12-32-15-16-33-14-11-26-19-21(24-25-26)8-3-4-13-34-35(28,29)30/h5,7,10,18-19,31H,3-4,6,8-9,11-17H2,1-2H3,(H2,28,29,30)
• InChIKey: OBLUUQSIPBNPNO-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 153.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[2-[5-[3-[hydroxy(dimethyl)silyl]phenyl]-4-oxopentoxy]ethoxy]ethyl]triazol-4-yl]butyl dihydrogen phosphate?

The IUPAC name of 4-[1-[2-[2-[5-[3-[hydroxy(dimethyl)silyl]phenyl]-4-oxopentoxy]ethoxy]ethyl]triazol-4-yl]butyl dihydrogen phosphate (CID 160521411) is 4-[1-[2-[2-[5-[3-[hydroxy(dimethyl)silyl]phenyl]-4-oxopentoxy]ethoxy]ethyl]triazol-4-yl]butyl dihydrogen phosphate.

What is the SMILES notation for 4-[1-[2-[2-[5-[3-[hydroxy(dimethyl)silyl]phenyl]-4-oxopentoxy]ethoxy]ethyl]triazol-4-yl]butyl dihydrogen phosphate?

The canonical SMILES for 4-[1-[2-[2-[5-[3-[hydroxy(dimethyl)silyl]phenyl]-4-oxopentoxy]ethoxy]ethyl]triazol-4-yl]butyl dihydrogen phosphate is C[Si](C)(O)c1cccc(CC(=O)CCCOCCOCCn2cc(CCCCOP(=O)(O)O)nn2)c1.

What is the InChIKey of 4-[1-[2-[2-[5-[3-[hydroxy(dimethyl)silyl]phenyl]-4-oxopentoxy]ethoxy]ethyl]triazol-4-yl]butyl dihydrogen phosphate?

The InChIKey is OBLUUQSIPBNPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N3O8PSi/c1-36(2,31)23-10-5-7-20(18-23)17-22(27)9-6-12-32-15-16-33-14-11-26-19-21(24-25-26)8-3-4-13-34-35(28,29)30/h5,7,10,18-19,31H,3-4,6,8-9,11-17H2,1-2H3,(H2,28,29,30).

What are the key properties of 4-[1-[2-[2-[5-[3-[hydroxy(dimethyl)silyl]phenyl]-4-oxopentoxy]ethoxy]ethyl]triazol-4-yl]butyl dihydrogen phosphate?

4-[1-[2-[2-[5-[3-[hydroxy(dimethyl)silyl]phenyl]-4-oxopentoxy]ethoxy]ethyl]triazol-4-yl]butyl dihydrogen phosphate has a molecular weight of 543.63 g/mol, XLogP of 1.74, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-[2-[5-[3-[hydroxy(dimethyl)silyl]phenyl]-4-oxopentoxy]ethoxy]ethyl]triazol-4-yl]butyl dihydrogen phosphate is sourced from PubChem (CID 160521411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).