methyl-di(tetradecyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(octadecanoylamino)propoxy]silylpropyl]azanium

C98H199N4O12Si+ — CID 167409300

IUPACmethyl-di(tetradecyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(octadecanoylamino)propoxy]silylpropyl]azanium
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CO)(CO)CO[Si](CCC[N+](C)(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC)(OCC(CO)(CO)NC(=O)CCCCCCCCCCCCCCCCC)OCC(CO)(CO)NC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C98H198N4O12Si/c1-7-12-17-22-27-32-37-42-45-48-51-56-61-66-71-77-93(109)99-96(84-103,85-104)90-112-115(113-91-97(86-105,87-106)100-94(110)78-72-67-62-57-52-49-46-43-38-33-28-23-18-13-8-2,114-92-98(88-107,89-108)101-95(111)79-73-68-63-58-53-50-47-44-39-34-29-24-19-14-9-3)83-76-82-102(6,80-74-69-64-59-54-40-35-30-25-20-15-10-4)81-75-70-65-60-55-41-36-31-26-21-16-11-5/h103-108H,7-92H2,1-6H3,(H2-,99,100,101,109,110,111)/p+1
InChIKeyYWMJNETUVLWNCE-UHFFFAOYSA-O
MW1653.77 g/mol
LogP24.52
Rot. Bonds96

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

methyl-di(tetradecyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(octadecanoylamino)propoxy]silylpropyl]azanium (PubChem CID 167409300) has the molecular formula C98H199N4O12Si+ and a molecular weight of 1653.77 g/mol. Its IUPAC name is methyl-di(tetradecyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(octadecanoylamino)propoxy]silylpropyl]azanium.

Molecular Properties

Compound Namemethyl-di(tetradecyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(octadecanoylamino)propoxy]silylpropyl]azanium
PubChem CID167409300
Molecular FormulaC98H199N4O12Si+
Molecular Weight1653.77 g/mol
Exact Mass1652.48
IUPAC Namemethyl-di(tetradecyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(octadecanoylamino)propoxy]silylpropyl]azanium
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CO)(CO)CO[Si](CCC[N+](C)(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC)(OCC(CO)(CO)NC(=O)CCCCCCCCCCCCCCCCC)OCC(CO)(CO)NC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C98H198N4O12Si/c1-7-12-17-22-27-32-37-42-45-48-51-56-61-66-71-77-93(109)99-96(84-103,85-104)90-112-115(113-91-97(86-105,87-106)100-94(110)78-72-67-62-57-52-49-46-43-38-33-28-23-18-13-8-2,114-92-98(88-107,89-108)101-95(111)79-73-68-63-58-53-50-47-44-39-34-29-24-19-14-9-3)83-76-82-102(6,80-74-69-64-59-54-40-35-30-25-20-15-10-4)81-75-70-65-60-55-41-36-31-26-21-16-11-5/h103-108H,7-92H2,1-6H3,(H2-,99,100,101,109,110,111)/p+1
InChIKeyYWMJNETUVLWNCE-UHFFFAOYSA-O
XLogP24.52
TPSA236.37 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds96
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001653.77
LogP ≤ 524.52
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-[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
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-di(tetradecyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(octadecanoylamino)propoxy]silylpropyl]azanium?
The IUPAC name of methyl-di(tetradecyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(octadecanoylamino)propoxy]silylpropyl]azanium (CID 167409300) is methyl-di(tetradecyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(octadecanoylamino)propoxy]silylpropyl]azanium.
What is the SMILES notation for methyl-di(tetradecyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(octadecanoylamino)propoxy]silylpropyl]azanium?
The canonical SMILES for methyl-di(tetradecyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(octadecanoylamino)propoxy]silylpropyl]azanium is CCCCCCCCCCCCCCCCCC(=O)NC(CO)(CO)CO[Si](CCC[N+](C)(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC)(OCC(CO)(CO)NC(=O)CCCCCCCCCCCCCCCCC)OCC(CO)(CO)NC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of methyl-di(tetradecyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(octadecanoylamino)propoxy]silylpropyl]azanium?
The InChIKey is YWMJNETUVLWNCE-UHFFFAOYSA-O. The full InChI is InChI=1S/C98H198N4O12Si/c1-7-12-17-22-27-32-37-42-45-48-51-56-61-66-71-77-93(109)99-96(84-103,85-104)90-112-115(113-91-97(86-105,87-106)100-94(110)78-72-67-62-57-52-49-46-43-38-33-28-23-18-13-8-2,114-92-98(88-107,89-108)101-95(111)79-73-68-63-58-53-50-47-44-39-34-29-24-19-14-9-3)83-76-82-102(6,80-74-69-64-59-54-40-35-30-25-20-15-10-4)81-75-70-65-60-55-41-36-31-26-21-16-11-5/h103-108H,7-92H2,1-6H3,(H2-,99,100,101,109,110,111)/p+1.
What are the key properties of methyl-di(tetradecyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(octadecanoylamino)propoxy]silylpropyl]azanium?
methyl-di(tetradecyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(octadecanoylamino)propoxy]silylpropyl]azanium has a molecular weight of 1653.77 g/mol, XLogP of 24.52, 96 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-di(tetradecyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(octadecanoylamino)propoxy]silylpropyl]azanium is sourced from PubChem (CID 167409300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).