didecyl-methyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]azanium

C84H171N4O12Si+ — CID 156729716

About didecyl-methyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]azanium

didecyl-methyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]azanium (PubChem CID 156729716) has the molecular formula C84H171N4O12Si+ and a molecular weight of 1457.39 g/mol. Its IUPAC name is didecyl-methyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]azanium.

Molecular Properties

• Compound Name: didecyl-methyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]azanium
• PubChem CID: 156729716
• Molecular Formula: C84H171N4O12Si+
• Molecular Weight: 1457.39 g/mol
• Exact Mass: 1456.27
• IUPAC Name: didecyl-methyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]azanium
• SMILES: CCCCCCCCCCCCCCCC(=O)NC(CO)(CO)CO[Si](CCC[N+](C)(CCCCCCCCCC)CCCCCCCCCC)(OCC(CO)(CO)NC(=O)CCCCCCCCCCCCCCC)OCC(CO)(CO)NC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C84H170N4O12Si/c1-7-12-17-22-27-32-35-38-41-44-47-52-57-63-79(95)85-82(70-89,71-90)76-98-101(69-62-68-88(6,66-60-55-50-30-25-20-15-10-4)67-61-56-51-31-26-21-16-11-5,99-77-83(72-91,73-92)86-80(96)64-58-53-48-45-42-39-36-33-28-23-18-13-8-2)100-78-84(74-93,75-94)87-81(97)65-59-54-49-46-43-40-37-34-29-24-19-14-9-3/h89-94H,7-78H2,1-6H3,(H2-,85,86,87,95,96,97)/p+1
• InChIKey: SMECBJOEEIKFKY-UHFFFAOYSA-O
• XLogP: 19.06
• TPSA: 236.37 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 82
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1457.39
LogP ≤ 5	19.06
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

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 didecyl-methyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]azanium?

The IUPAC name of didecyl-methyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]azanium (CID 156729716) is didecyl-methyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]azanium.

What is the SMILES notation for didecyl-methyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]azanium?

The canonical SMILES for didecyl-methyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]azanium is CCCCCCCCCCCCCCCC(=O)NC(CO)(CO)CO[Si](CCC[N+](C)(CCCCCCCCCC)CCCCCCCCCC)(OCC(CO)(CO)NC(=O)CCCCCCCCCCCCCCC)OCC(CO)(CO)NC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of didecyl-methyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]azanium?

The InChIKey is SMECBJOEEIKFKY-UHFFFAOYSA-O. The full InChI is InChI=1S/C84H170N4O12Si/c1-7-12-17-22-27-32-35-38-41-44-47-52-57-63-79(95)85-82(70-89,71-90)76-98-101(69-62-68-88(6,66-60-55-50-30-25-20-15-10-4)67-61-56-51-31-26-21-16-11-5,99-77-83(72-91,73-92)86-80(96)64-58-53-48-45-42-39-36-33-28-23-18-13-8-2)100-78-84(74-93,75-94)87-81(97)65-59-54-49-46-43-40-37-34-29-24-19-14-9-3/h89-94H,7-78H2,1-6H3,(H2-,85,86,87,95,96,97)/p+1.

What are the key properties of didecyl-methyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]azanium?

didecyl-methyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]azanium has a molecular weight of 1457.39 g/mol, XLogP of 19.06, 82 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for didecyl-methyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]azanium is sourced from PubChem (CID 156729716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).