diethyl-[2-hydroxy-3-[3-[(methoxy-methyl-octadeca-1,3,5,7,9,11,13,15,17-nonaynylsilyl)oxy-methyl-trimethylsilyloxysilyl]propoxy]propyl]-methylazanium

C35H44NO5Si3+ — CID 58122282

About diethyl-[2-hydroxy-3-[3-[(methoxy-methyl-octadeca-1,3,5,7,9,11,13,15,17-nonaynylsilyl)oxy-methyl-trimethylsilyloxysilyl]propoxy]propyl]-methylazanium

diethyl-[2-hydroxy-3-[3-[(methoxy-methyl-octadeca-1,3,5,7,9,11,13,15,17-nonaynylsilyl)oxy-methyl-trimethylsilyloxysilyl]propoxy]propyl]-methylazanium (PubChem CID 58122282) has the molecular formula C35H44NO5Si3+ and a molecular weight of 643.00 g/mol. Its IUPAC name is diethyl-[2-hydroxy-3-[3-[(methoxy-methyl-octadeca-1,3,5,7,9,11,13,15,17-nonaynylsilyl)oxy-methyl-trimethylsilyloxysilyl]propoxy]propyl]-methylazanium.

Molecular Properties

• Compound Name: diethyl-[2-hydroxy-3-[3-[(methoxy-methyl-octadeca-1,3,5,7,9,11,13,15,17-nonaynylsilyl)oxy-methyl-trimethylsilyloxysilyl]propoxy]propyl]-methylazanium
• PubChem CID: 58122282
• Molecular Formula: C35H44NO5Si3+
• Molecular Weight: 643.00 g/mol
• Exact Mass: 642.25
• IUPAC Name: diethyl-[2-hydroxy-3-[3-[(methoxy-methyl-octadeca-1,3,5,7,9,11,13,15,17-nonaynylsilyl)oxy-methyl-trimethylsilyloxysilyl]propoxy]propyl]-methylazanium
• SMILES: C#CC#CC#CC#CC#CC#CC#CC#CC#C[Si](C)(OC)O[Si](C)(CCCOCC(O)C[N+](C)(CC)CC)O[Si](C)(C)C
• InChI: InChI=1S/C35H44NO5Si3/c1-11-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-31-43(9,38-5)41-44(10,40-42(6,7)8)32-29-30-39-34-35(37)33-36(4,12-2)13-3/h1,35,37H,12-13,29-30,32-34H2,2-10H3/q+1
• InChIKey: XKCWZTKCPUCEPG-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.00
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-hydroxy-3-[3-[(methoxy-methyl-octadeca-1,3,5,7,9,11,13,15,17-nonaynylsilyl)oxy-methyl-trimethylsilyloxysilyl]propoxy]propyl]-methylazanium?

The IUPAC name of diethyl-[2-hydroxy-3-[3-[(methoxy-methyl-octadeca-1,3,5,7,9,11,13,15,17-nonaynylsilyl)oxy-methyl-trimethylsilyloxysilyl]propoxy]propyl]-methylazanium (CID 58122282) is diethyl-[2-hydroxy-3-[3-[(methoxy-methyl-octadeca-1,3,5,7,9,11,13,15,17-nonaynylsilyl)oxy-methyl-trimethylsilyloxysilyl]propoxy]propyl]-methylazanium.

What is the SMILES notation for diethyl-[2-hydroxy-3-[3-[(methoxy-methyl-octadeca-1,3,5,7,9,11,13,15,17-nonaynylsilyl)oxy-methyl-trimethylsilyloxysilyl]propoxy]propyl]-methylazanium?

The canonical SMILES for diethyl-[2-hydroxy-3-[3-[(methoxy-methyl-octadeca-1,3,5,7,9,11,13,15,17-nonaynylsilyl)oxy-methyl-trimethylsilyloxysilyl]propoxy]propyl]-methylazanium is C#CC#CC#CC#CC#CC#CC#CC#CC#C[Si](C)(OC)O[Si](C)(CCCOCC(O)C[N+](C)(CC)CC)O[Si](C)(C)C.

What is the InChIKey of diethyl-[2-hydroxy-3-[3-[(methoxy-methyl-octadeca-1,3,5,7,9,11,13,15,17-nonaynylsilyl)oxy-methyl-trimethylsilyloxysilyl]propoxy]propyl]-methylazanium?

The InChIKey is XKCWZTKCPUCEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44NO5Si3/c1-11-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-31-43(9,38-5)41-44(10,40-42(6,7)8)32-29-30-39-34-35(37)33-36(4,12-2)13-3/h1,35,37H,12-13,29-30,32-34H2,2-10H3/q+1.

What are the key properties of diethyl-[2-hydroxy-3-[3-[(methoxy-methyl-octadeca-1,3,5,7,9,11,13,15,17-nonaynylsilyl)oxy-methyl-trimethylsilyloxysilyl]propoxy]propyl]-methylazanium?

diethyl-[2-hydroxy-3-[3-[(methoxy-methyl-octadeca-1,3,5,7,9,11,13,15,17-nonaynylsilyl)oxy-methyl-trimethylsilyloxysilyl]propoxy]propyl]-methylazanium has a molecular weight of 643.00 g/mol, XLogP of 3.10, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl-[2-hydroxy-3-[3-[(methoxy-methyl-octadeca-1,3,5,7,9,11,13,15,17-nonaynylsilyl)oxy-methyl-trimethylsilyloxysilyl]propoxy]propyl]-methylazanium is sourced from PubChem (CID 58122282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).