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

C86H175N4O12Si+ — CID 167409372

IUPACmethyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]-di(undecyl)azanium
SMILESCCCCCCCCCCCCCCCC(=O)NC(CO)(CO)CO[Si](CCC[N+](C)(CCCCCCCCCCC)CCCCCCCCCCC)(OCC(CO)(CO)NC(=O)CCCCCCCCCCCCCCC)OCC(CO)(CO)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C86H174N4O12Si/c1-7-12-17-22-27-32-35-38-41-44-49-54-59-65-81(97)87-84(72-91,73-92)78-100-103(101-79-85(74-93,75-94)88-82(98)66-60-55-50-45-42-39-36-33-28-23-18-13-8-2,102-80-86(76-95,77-96)89-83(99)67-61-56-51-46-43-40-37-34-29-24-19-14-9-3)71-64-70-90(6,68-62-57-52-47-30-25-20-15-10-4)69-63-58-53-48-31-26-21-16-11-5/h91-96H,7-80H2,1-6H3,(H2-,87,88,89,97,98,99)/p+1
InChIKeyGEEXTQRISZYWLV-UHFFFAOYSA-O
MW1485.45 g/mol
LogP19.84
Rot. Bonds84

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

methyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]-di(undecyl)azanium (PubChem CID 167409372) has the molecular formula C86H175N4O12Si+ and a molecular weight of 1485.45 g/mol. Its IUPAC name is methyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]-di(undecyl)azanium.

Molecular Properties

Compound Namemethyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]-di(undecyl)azanium
PubChem CID167409372
Molecular FormulaC86H175N4O12Si+
Molecular Weight1485.45 g/mol
Exact Mass1484.30
IUPAC Namemethyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]-di(undecyl)azanium
SMILESCCCCCCCCCCCCCCCC(=O)NC(CO)(CO)CO[Si](CCC[N+](C)(CCCCCCCCCCC)CCCCCCCCCCC)(OCC(CO)(CO)NC(=O)CCCCCCCCCCCCCCC)OCC(CO)(CO)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C86H174N4O12Si/c1-7-12-17-22-27-32-35-38-41-44-49-54-59-65-81(97)87-84(72-91,73-92)78-100-103(101-79-85(74-93,75-94)88-82(98)66-60-55-50-45-42-39-36-33-28-23-18-13-8-2,102-80-86(76-95,77-96)89-83(99)67-61-56-51-46-43-40-37-34-29-24-19-14-9-3)71-64-70-90(6,68-62-57-52-47-30-25-20-15-10-4)69-63-58-53-48-31-26-21-16-11-5/h91-96H,7-80H2,1-6H3,(H2-,87,88,89,97,98,99)/p+1
InChIKeyGEEXTQRISZYWLV-UHFFFAOYSA-O
XLogP19.84
TPSA236.37 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds84
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001485.45
LogP ≤ 519.84
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'}

Analyze methyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]-di(undecyl)azanium with MolForge

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Related Compounds

methyl-di(tetradecyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(octadecanoylamino)propoxy]silylpropyl]azanium
CID 167409300
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
dimethyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]-undecylazanium
CID 167409218
methyl-di(tetradecyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]silylpropyl]azanium
CID 156729717
decyl-methyl-octadecyl-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-[(2-hydroxy-3-sulfopropyl)amino]propoxy]silylpropyl]azanium
CID 169065730
didecyl-[3-[2,2-dimethylbutoxy-bis(3-hydroxy-2,2-dimethylpropoxy)silyl]propyl]-methylazanium
CID 171717064
2-[[1,3-dihydroxy-2-[[[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfonatoethylamino)propoxy]-[3-[methyl-di(tetradecyl)azaniumyl]propyl]silyl]oxymethyl]propan-2-yl]amino]ethanesulfonate
CID 169065715
2-[[1-[3-[dihexyl(methyl)azaniumyl]propyl-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]-[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfonatoethylamino)propoxy]silyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonate
CID 169065789
2-[[1-[3-[didecyl(methyl)azaniumyl]propyl-bis[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]silyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonate
CID 168735361
N-[3-(hydroxymethyl)pentan-3-yl]octanamide
CID 55082633
N-[3-(hydroxymethyl)pentan-3-yl]dodecanamide
CID 65427888

Frequently Asked Questions

What is the IUPAC name of methyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]-di(undecyl)azanium?
The IUPAC name of methyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]-di(undecyl)azanium (CID 167409372) is methyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]-di(undecyl)azanium.
What is the SMILES notation for methyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]-di(undecyl)azanium?
The canonical SMILES for methyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]-di(undecyl)azanium is CCCCCCCCCCCCCCCC(=O)NC(CO)(CO)CO[Si](CCC[N+](C)(CCCCCCCCCCC)CCCCCCCCCCC)(OCC(CO)(CO)NC(=O)CCCCCCCCCCCCCCC)OCC(CO)(CO)NC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of methyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]-di(undecyl)azanium?
The InChIKey is GEEXTQRISZYWLV-UHFFFAOYSA-O. The full InChI is InChI=1S/C86H174N4O12Si/c1-7-12-17-22-27-32-35-38-41-44-49-54-59-65-81(97)87-84(72-91,73-92)78-100-103(101-79-85(74-93,75-94)88-82(98)66-60-55-50-45-42-39-36-33-28-23-18-13-8-2,102-80-86(76-95,77-96)89-83(99)67-61-56-51-46-43-40-37-34-29-24-19-14-9-3)71-64-70-90(6,68-62-57-52-47-30-25-20-15-10-4)69-63-58-53-48-31-26-21-16-11-5/h91-96H,7-80H2,1-6H3,(H2-,87,88,89,97,98,99)/p+1.
What are the key properties of methyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]-di(undecyl)azanium?
methyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]-di(undecyl)azanium has a molecular weight of 1485.45 g/mol, XLogP of 19.84, 84 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]-di(undecyl)azanium is sourced from PubChem (CID 167409372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).