dimethyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]-undecylazanium

C76H155N4O12Si+ — CID 167409218

IUPACdimethyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]-undecylazanium
SMILESCCCCCCCCCCCCCCCC(=O)NC(CO)(CO)CO[Si](CCC[N+](C)(C)CCCCCCCCCCC)(OCC(CO)(CO)NC(=O)CCCCCCCCCCCCCCC)OCC(CO)(CO)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C76H154N4O12Si/c1-7-11-15-19-23-27-30-33-36-39-43-47-51-56-71(87)77-74(62-81,63-82)68-90-93(61-55-60-80(5,6)59-54-50-46-42-26-22-18-14-10-4,91-69-75(64-83,65-84)78-72(88)57-52-48-44-40-37-34-31-28-24-20-16-12-8-2)92-70-76(66-85,67-86)79-73(89)58-53-49-45-41-38-35-32-29-25-21-17-13-9-3/h81-86H,7-70H2,1-6H3,(H2-,77,78,79,87,88,89)/p+1
InChIKeySLJLTCYRGBMFRL-UHFFFAOYSA-O
MW1345.18 g/mol
LogP15.94
Rot. Bonds74

About dimethyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]-undecylazanium

dimethyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]-undecylazanium (PubChem CID 167409218) has the molecular formula C76H155N4O12Si+ and a molecular weight of 1345.18 g/mol. Its IUPAC name is dimethyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]-undecylazanium.

Molecular Properties

Compound Namedimethyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]-undecylazanium
PubChem CID167409218
Molecular FormulaC76H155N4O12Si+
Molecular Weight1345.18 g/mol
Exact Mass1344.14
IUPAC Namedimethyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]-undecylazanium
SMILESCCCCCCCCCCCCCCCC(=O)NC(CO)(CO)CO[Si](CCC[N+](C)(C)CCCCCCCCCCC)(OCC(CO)(CO)NC(=O)CCCCCCCCCCCCCCC)OCC(CO)(CO)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C76H154N4O12Si/c1-7-11-15-19-23-27-30-33-36-39-43-47-51-56-71(87)77-74(62-81,63-82)68-90-93(61-55-60-80(5,6)59-54-50-46-42-26-22-18-14-10-4,91-69-75(64-83,65-84)78-72(88)57-52-48-44-40-37-34-31-28-24-20-16-12-8-2)92-70-76(66-85,67-86)79-73(89)58-53-49-45-41-38-35-32-29-25-21-17-13-9-3/h81-86H,7-70H2,1-6H3,(H2-,77,78,79,87,88,89)/p+1
InChIKeySLJLTCYRGBMFRL-UHFFFAOYSA-O
XLogP15.94
TPSA236.37 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds74
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001345.18
LogP ≤ 515.94
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

methyl-di(tetradecyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(octadecanoylamino)propoxy]silylpropyl]azanium
CID 167409300
methyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]-di(undecyl)azanium
CID 167409372
methyl-di(nonyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(octadecanoylamino)propoxy]silylpropyl]azanium
CID 167409340
didecyl-methyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]azanium
CID 156729716
N-[3-(hydroxymethyl)pentan-3-yl]octanamide
CID 55082633
N-[3-(hydroxymethyl)pentan-3-yl]dodecanamide
CID 65427888
methyl-di(tetradecyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]silylpropyl]azanium
CID 156729717
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
decyl-methyl-octadecyl-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-[(2-hydroxy-3-sulfopropyl)amino]propoxy]silylpropyl]azanium
CID 169065730
icosyl-dimethyl-(3-triethoxysilylpropyl)azanium iodide
CID 164521068
[2-[(2-aminoacetyl)amino]-3-hydroxy-2-(hydroxymethyl)propyl] hexadecanoate
CID 101219690
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]-undecylazanium?
The IUPAC name of dimethyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]-undecylazanium (CID 167409218) is dimethyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]-undecylazanium.
What is the SMILES notation for dimethyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]-undecylazanium?
The canonical SMILES for dimethyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]-undecylazanium is CCCCCCCCCCCCCCCC(=O)NC(CO)(CO)CO[Si](CCC[N+](C)(C)CCCCCCCCCCC)(OCC(CO)(CO)NC(=O)CCCCCCCCCCCCCCC)OCC(CO)(CO)NC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of dimethyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]-undecylazanium?
The InChIKey is SLJLTCYRGBMFRL-UHFFFAOYSA-O. The full InChI is InChI=1S/C76H154N4O12Si/c1-7-11-15-19-23-27-30-33-36-39-43-47-51-56-71(87)77-74(62-81,63-82)68-90-93(61-55-60-80(5,6)59-54-50-46-42-26-22-18-14-10-4,91-69-75(64-83,65-84)78-72(88)57-52-48-44-40-37-34-31-28-24-20-16-12-8-2)92-70-76(66-85,67-86)79-73(89)58-53-49-45-41-38-35-32-29-25-21-17-13-9-3/h81-86H,7-70H2,1-6H3,(H2-,77,78,79,87,88,89)/p+1.
What are the key properties of dimethyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]-undecylazanium?
dimethyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]-undecylazanium has a molecular weight of 1345.18 g/mol, XLogP of 15.94, 74 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]-undecylazanium is sourced from PubChem (CID 167409218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).