trioctyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium

C57H120N7O24S6Si+ — CID 167409091

IUPACtrioctyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium
SMILESCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCC[Si](OC(CN1CCN(CC(O)CS(=O)(=O)O)CC1)CS(=O)(=O)O)(OC(CN1CCN(CC(O)CS(=O)(=O)O)CC1)CS(=O)(=O)O)OC(CN1CCN(CC(O)CS(=O)(=O)O)CC1)CS(=O)(=O)O
InChIInChI=1S/C57H119N7O24S6Si/c1-4-7-10-13-16-19-35-64(36-20-17-14-11-8-5-2,37-21-18-15-12-9-6-3)38-22-39-95(86-55(49-92(77,78)79)43-61-29-23-58(24-30-61)40-52(65)46-89(68,69)70,87-56(50-93(80,81)82)44-62-31-25-59(26-32-62)41-53(66)47-90(71,72)73)88-57(51-94(83,84)85)45-63-33-27-60(28-34-63)42-54(67)48-91(74,75)76/h52-57,65-67H,4-51H2,1-3H3,(H5-,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85)/p+1
InChIKeyUTVFALRMWFYUIW-UHFFFAOYSA-O
MW1508.10 g/mol
LogP1.63
Rot. Bonds55

About trioctyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium

trioctyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium (PubChem CID 167409091) has the molecular formula C57H120N7O24S6Si+ and a molecular weight of 1508.10 g/mol. Its IUPAC name is trioctyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium.

Molecular Properties

Compound Nametrioctyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium
PubChem CID167409091
Molecular FormulaC57H120N7O24S6Si+
Molecular Weight1508.10 g/mol
Exact Mass1506.65
IUPAC Nametrioctyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium
SMILESCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCC[Si](OC(CN1CCN(CC(O)CS(=O)(=O)O)CC1)CS(=O)(=O)O)(OC(CN1CCN(CC(O)CS(=O)(=O)O)CC1)CS(=O)(=O)O)OC(CN1CCN(CC(O)CS(=O)(=O)O)CC1)CS(=O)(=O)O
InChIInChI=1S/C57H119N7O24S6Si/c1-4-7-10-13-16-19-35-64(36-20-17-14-11-8-5-2,37-21-18-15-12-9-6-3)38-22-39-95(86-55(49-92(77,78)79)43-61-29-23-58(24-30-61)40-52(65)46-89(68,69)70,87-56(50-93(80,81)82)44-62-31-25-59(26-32-62)41-53(66)47-90(71,72)73)88-57(51-94(83,84)85)45-63-33-27-60(28-34-63)42-54(67)48-91(74,75)76/h52-57,65-67H,4-51H2,1-3H3,(H5-,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85)/p+1
InChIKeyUTVFALRMWFYUIW-UHFFFAOYSA-O
XLogP1.63
TPSA434.04 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds55
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001508.10
LogP ≤ 51.63
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

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'}

Analyze trioctyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl-tetradecyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium
CID 167409368
didodecyl-methyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium
CID 167409181
2-hydroxy-3-[4-(2-hydroxybutyl)piperazin-1-yl]propane-1-sulfonic acid
CID 156729822
2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid;dihydrate
CID 18528807
dodecyl-[6-[dodecyl-ethyl-(2-hydroxy-3-sulfopropyl)azaniumyl]hexyl]-ethyl-(2-hydroxy-3-sulfopropyl)azanium
CID 102194152
3-(4-ethoxypiperazin-1-yl)-2-hydroxypropane-1-sulfonic acid;hydrate
CID 174976444
2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonic acid
CID 12046466
ethanesulfonic acid;tetrahexylazanium
CID 87092635
2-hexoxy-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040791
2-decoxy-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040794
2-hexadecanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040803
(2R)-2-hydroxy-3-piperazin-1-ylpropane-1-sulfonic acid
CID 126476628

Frequently Asked Questions

What is the IUPAC name of trioctyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium?
The IUPAC name of trioctyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium (CID 167409091) is trioctyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium.
What is the SMILES notation for trioctyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium?
The canonical SMILES for trioctyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium is CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCC[Si](OC(CN1CCN(CC(O)CS(=O)(=O)O)CC1)CS(=O)(=O)O)(OC(CN1CCN(CC(O)CS(=O)(=O)O)CC1)CS(=O)(=O)O)OC(CN1CCN(CC(O)CS(=O)(=O)O)CC1)CS(=O)(=O)O.
What is the InChIKey of trioctyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium?
The InChIKey is UTVFALRMWFYUIW-UHFFFAOYSA-O. The full InChI is InChI=1S/C57H119N7O24S6Si/c1-4-7-10-13-16-19-35-64(36-20-17-14-11-8-5-2,37-21-18-15-12-9-6-3)38-22-39-95(86-55(49-92(77,78)79)43-61-29-23-58(24-30-61)40-52(65)46-89(68,69)70,87-56(50-93(80,81)82)44-62-31-25-59(26-32-62)41-53(66)47-90(71,72)73)88-57(51-94(83,84)85)45-63-33-27-60(28-34-63)42-54(67)48-91(74,75)76/h52-57,65-67H,4-51H2,1-3H3,(H5-,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85)/p+1.
What are the key properties of trioctyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium?
trioctyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium has a molecular weight of 1508.10 g/mol, XLogP of 1.63, 55 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for trioctyl-[3-tris[[1-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]-3-sulfopropan-2-yl]oxy]silylpropyl]azanium is sourced from PubChem (CID 167409091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).