decyl-methyl-octadecyl-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-[(2-hydroxy-3-sulfopropyl)amino]propoxy]silylpropyl]azanium

C53H115N4O21S3Si+ — CID 169065730

IUPACdecyl-methyl-octadecyl-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-[(2-hydroxy-3-sulfopropyl)amino]propoxy]silylpropyl]azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCC)CCC[Si](OCC(CO)(CO)NCC(O)CS(=O)(=O)O)(OCC(CO)(CO)NCC(O)CS(=O)(=O)O)OCC(CO)(CO)NCC(O)CS(=O)(=O)O
InChIInChI=1S/C53H114N4O21S3Si/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-23-25-27-30-57(3,29-26-24-22-13-11-9-7-5-2)31-28-32-82(76-45-51(39-58,40-59)54-33-48(64)36-79(67,68)69,77-46-52(41-60,42-61)55-34-49(65)37-80(70,71)72)78-47-53(43-62,44-63)56-35-50(66)38-81(73,74)75/h48-50,54-56,58-66H,4-47H2,1-3H3,(H2-,67,68,69,70,71,72,73,74,75)/p+1
InChIKeyMDEVLOPPDBYDDG-UHFFFAOYSA-O
MW1268.80 g/mol
LogP1.90
Rot. Bonds60

About decyl-methyl-octadecyl-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-[(2-hydroxy-3-sulfopropyl)amino]propoxy]silylpropyl]azanium

decyl-methyl-octadecyl-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-[(2-hydroxy-3-sulfopropyl)amino]propoxy]silylpropyl]azanium (PubChem CID 169065730) has the molecular formula C53H115N4O21S3Si+ and a molecular weight of 1268.80 g/mol. Its IUPAC name is decyl-methyl-octadecyl-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-[(2-hydroxy-3-sulfopropyl)amino]propoxy]silylpropyl]azanium.

Molecular Properties

Compound Namedecyl-methyl-octadecyl-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-[(2-hydroxy-3-sulfopropyl)amino]propoxy]silylpropyl]azanium
PubChem CID169065730
Molecular FormulaC53H115N4O21S3Si+
Molecular Weight1268.80 g/mol
Exact Mass1267.70
IUPAC Namedecyl-methyl-octadecyl-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-[(2-hydroxy-3-sulfopropyl)amino]propoxy]silylpropyl]azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCC)CCC[Si](OCC(CO)(CO)NCC(O)CS(=O)(=O)O)(OCC(CO)(CO)NCC(O)CS(=O)(=O)O)OCC(CO)(CO)NCC(O)CS(=O)(=O)O
InChIInChI=1S/C53H114N4O21S3Si/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-23-25-27-30-57(3,29-26-24-22-13-11-9-7-5-2)31-28-32-82(76-45-51(39-58,40-59)54-33-48(64)36-79(67,68)69,77-46-52(41-60,42-61)55-34-49(65)37-80(70,71)72)78-47-53(43-62,44-63)56-35-50(66)38-81(73,74)75/h48-50,54-56,58-66H,4-47H2,1-3H3,(H2-,67,68,69,70,71,72,73,74,75)/p+1
InChIKeyMDEVLOPPDBYDDG-UHFFFAOYSA-O
XLogP1.90
TPSA408.96 Ų
H-Bond Donors15
H-Bond Acceptors21
Rotatable Bonds60
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001268.80
LogP ≤ 51.90
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1021

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl-di(tetradecyl)-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-(2-sulfoethylamino)propoxy]silylpropyl]azanium
CID 156729717
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
didecyl-methyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]azanium
CID 156729716
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
3-[[1-[3-[diheptyl(methyl)azaniumyl]propyl-dihydroxysilyl]oxy-3-hydroxy-2-(hydroxymethyl)propan-2-yl]amino]propane-1-sulfonate
CID 177092003
didecyl-[3-[2,2-dimethylbutoxy-bis(3-hydroxy-2,2-dimethylpropoxy)silyl]propyl]-methylazanium
CID 171717064
dimethyl-[3-tris[2-(hexadecanoylamino)-3-hydroxy-2-(hydroxymethyl)propoxy]silylpropyl]-undecylazanium
CID 167409218
2-hydroxy-3-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]propane-1-sulfonic acid
CID 167409483

Frequently Asked Questions

What is the IUPAC name of decyl-methyl-octadecyl-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-[(2-hydroxy-3-sulfopropyl)amino]propoxy]silylpropyl]azanium?
The IUPAC name of decyl-methyl-octadecyl-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-[(2-hydroxy-3-sulfopropyl)amino]propoxy]silylpropyl]azanium (CID 169065730) is decyl-methyl-octadecyl-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-[(2-hydroxy-3-sulfopropyl)amino]propoxy]silylpropyl]azanium.
What is the SMILES notation for decyl-methyl-octadecyl-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-[(2-hydroxy-3-sulfopropyl)amino]propoxy]silylpropyl]azanium?
The canonical SMILES for decyl-methyl-octadecyl-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-[(2-hydroxy-3-sulfopropyl)amino]propoxy]silylpropyl]azanium is CCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCC)CCC[Si](OCC(CO)(CO)NCC(O)CS(=O)(=O)O)(OCC(CO)(CO)NCC(O)CS(=O)(=O)O)OCC(CO)(CO)NCC(O)CS(=O)(=O)O.
What is the InChIKey of decyl-methyl-octadecyl-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-[(2-hydroxy-3-sulfopropyl)amino]propoxy]silylpropyl]azanium?
The InChIKey is MDEVLOPPDBYDDG-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H114N4O21S3Si/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-23-25-27-30-57(3,29-26-24-22-13-11-9-7-5-2)31-28-32-82(76-45-51(39-58,40-59)54-33-48(64)36-79(67,68)69,77-46-52(41-60,42-61)55-34-49(65)37-80(70,71)72)78-47-53(43-62,44-63)56-35-50(66)38-81(73,74)75/h48-50,54-56,58-66H,4-47H2,1-3H3,(H2-,67,68,69,70,71,72,73,74,75)/p+1.
What are the key properties of decyl-methyl-octadecyl-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-[(2-hydroxy-3-sulfopropyl)amino]propoxy]silylpropyl]azanium?
decyl-methyl-octadecyl-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-[(2-hydroxy-3-sulfopropyl)amino]propoxy]silylpropyl]azanium has a molecular weight of 1268.80 g/mol, XLogP of 1.90, 60 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for decyl-methyl-octadecyl-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-[(2-hydroxy-3-sulfopropyl)amino]propoxy]silylpropyl]azanium is sourced from PubChem (CID 169065730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).