hexadecyl-[2-hydroxy-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]propyl]-dimethylazanium chloride

C31H72ClNO4Si3 — CID 131719621

About hexadecyl-[2-hydroxy-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]propyl]-dimethylazanium chloride

hexadecyl-[2-hydroxy-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]propyl]-dimethylazanium chloride (PubChem CID 131719621) has the molecular formula C31H72ClNO4Si3 and a molecular weight of 642.63 g/mol. Its IUPAC name is hexadecyl-[2-hydroxy-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]propyl]-dimethylazanium chloride.

Molecular Properties

• Compound Name: hexadecyl-[2-hydroxy-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]propyl]-dimethylazanium chloride
• PubChem CID: 131719621
• Molecular Formula: C31H72ClNO4Si3
• Molecular Weight: 642.63 g/mol
• Exact Mass: 641.45
• IUPAC Name: hexadecyl-[2-hydroxy-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]propyl]-dimethylazanium chloride
• SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CC(O)COCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C.[Cl-]
• InChI: InChI=1S/C31H72NO4Si3.ClH/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-32(2,3)29-31(33)30-34-27-25-28-39(10,35-37(4,5)6)36-38(7,8)9;/h31,33H,11-30H2,1-10H3;1H/q+1;/p-1
• InChIKey: INTKUGDEOWAPHB-UHFFFAOYSA-M
• XLogP: 6.09
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 27
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.63
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of hexadecyl-[2-hydroxy-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]propyl]-dimethylazanium chloride?

The IUPAC name of hexadecyl-[2-hydroxy-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]propyl]-dimethylazanium chloride (CID 131719621) is hexadecyl-[2-hydroxy-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]propyl]-dimethylazanium chloride.

What is the SMILES notation for hexadecyl-[2-hydroxy-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]propyl]-dimethylazanium chloride?

The canonical SMILES for hexadecyl-[2-hydroxy-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]propyl]-dimethylazanium chloride is CCCCCCCCCCCCCCCC[N+](C)(C)CC(O)COCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C.[Cl-].

What is the InChIKey of hexadecyl-[2-hydroxy-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]propyl]-dimethylazanium chloride?

The InChIKey is INTKUGDEOWAPHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H72NO4Si3.ClH/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-32(2,3)29-31(33)30-34-27-25-28-39(10,35-37(4,5)6)36-38(7,8)9;/h31,33H,11-30H2,1-10H3;1H/q+1;/p-1.

What are the key properties of hexadecyl-[2-hydroxy-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]propyl]-dimethylazanium chloride?

hexadecyl-[2-hydroxy-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]propyl]-dimethylazanium chloride has a molecular weight of 642.63 g/mol, XLogP of 6.09, 27 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for hexadecyl-[2-hydroxy-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]propyl]-dimethylazanium chloride is sourced from PubChem (CID 131719621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).