3-[bis(2-hydroxyethyl)-icosylazaniumyl]-2-hydroxypropane-1-sulfonate;3-[docosyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate

C54H114N2O10S2 — CID 88774237

IUPAC3-[bis(2-hydroxyethyl)-icosylazaniumyl]-2-hydroxypropane-1-sulfonate;3-[docosyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCCC[N+](CCO)(CCO)CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C27H57NO6S.C27H57NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(21-23-29,22-24-30)25-27(31)26-35(32,33)34;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(2,3)25-27(29)26-33(30,31)32/h27,29-31H,2-26H2,1H3;27,29H,4-26H2,1-3H3
InChIKeyKYBCOVRXLQJMGV-UHFFFAOYSA-N
MW1015.64 g/mol
LogP11.53
Rot. Bonds52

About 3-[bis(2-hydroxyethyl)-icosylazaniumyl]-2-hydroxypropane-1-sulfonate;3-[docosyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate

3-[bis(2-hydroxyethyl)-icosylazaniumyl]-2-hydroxypropane-1-sulfonate;3-[docosyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate (PubChem CID 88774237) has the molecular formula C54H114N2O10S2 and a molecular weight of 1015.64 g/mol. Its IUPAC name is 3-[bis(2-hydroxyethyl)-icosylazaniumyl]-2-hydroxypropane-1-sulfonate;3-[docosyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Name3-[bis(2-hydroxyethyl)-icosylazaniumyl]-2-hydroxypropane-1-sulfonate;3-[docosyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate
PubChem CID88774237
Molecular FormulaC54H114N2O10S2
Molecular Weight1015.64 g/mol
Exact Mass1014.79
IUPAC Name3-[bis(2-hydroxyethyl)-icosylazaniumyl]-2-hydroxypropane-1-sulfonate;3-[docosyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCCC[N+](CCO)(CCO)CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C27H57NO6S.C27H57NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(21-23-29,22-24-30)25-27(31)26-35(32,33)34;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(2,3)25-27(29)26-33(30,31)32/h27,29-31H,2-26H2,1H3;27,29H,4-26H2,1-3H3
InChIKeyKYBCOVRXLQJMGV-UHFFFAOYSA-N
XLogP11.53
TPSA195.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds52
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.64
LogP ≤ 511.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[bis(2-hydroxyethyl)-icosylazaniumyl]-2-hydroxypropane-1-sulfonate;3-[docosyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate with MolForge

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Related Compounds

3-[dimethyl(pentadecyl)azaniumyl]-2-hydroxypropane-1-sulfonate
CID 172838787
2-hydroxy-3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate
CID 146485169
3-[ethyl-[2-[ethyl-(2-hydroxy-3-sulfonatopropyl)-octadecylazaniumyl]ethyl]-octadecylazaniumyl]-2-hydroxypropane-1-sulfonate
CID 177498037
bis(hexadecyl-tris(2-hydroxyethyl)azanium);sulfate
CID 139970602
hydrogen sulfate;tris(2-hydroxyethyl)-octadecylazanium
CID 131886302
hexadecyl-bis(2-hydroxyethyl)-(2-hydroxy-3-sulfooxypropyl)azanium
CID 19878682
decyl-(2-hydroxydodecyl)-dimethylazanium
CID 10072473
2-hydroxyhexadecyl-dimethyl-octadecylazanium chloride
CID 175188143
methyl sulfate;tris(2-hydroxyethyl)-octadecylazanium
CID 158435690
2-hydroxyethyl(trioctyl)azanium;tributyl(2-hydroxypropyl)azanium
CID 87894734
3-[dimethyl(octadecyl)azaniumyl]propyl-(2-hydroxyoctadecyl)-dimethylazanium
CID 21259645
hexadecyl-(3-hydroxypentyl)-bis(3-hydroxypropyl)azanium;hydrogen sulfate
CID 173171719

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-hydroxyethyl)-icosylazaniumyl]-2-hydroxypropane-1-sulfonate;3-[docosyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate?
The IUPAC name of 3-[bis(2-hydroxyethyl)-icosylazaniumyl]-2-hydroxypropane-1-sulfonate;3-[docosyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate (CID 88774237) is 3-[bis(2-hydroxyethyl)-icosylazaniumyl]-2-hydroxypropane-1-sulfonate;3-[docosyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for 3-[bis(2-hydroxyethyl)-icosylazaniumyl]-2-hydroxypropane-1-sulfonate;3-[docosyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate?
The canonical SMILES for 3-[bis(2-hydroxyethyl)-icosylazaniumyl]-2-hydroxypropane-1-sulfonate;3-[docosyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate is CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCCC[N+](CCO)(CCO)CC(O)CS(=O)(=O)[O-].
What is the InChIKey of 3-[bis(2-hydroxyethyl)-icosylazaniumyl]-2-hydroxypropane-1-sulfonate;3-[docosyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate?
The InChIKey is KYBCOVRXLQJMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H57NO6S.C27H57NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(21-23-29,22-24-30)25-27(31)26-35(32,33)34;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(2,3)25-27(29)26-33(30,31)32/h27,29-31H,2-26H2,1H3;27,29H,4-26H2,1-3H3.
What are the key properties of 3-[bis(2-hydroxyethyl)-icosylazaniumyl]-2-hydroxypropane-1-sulfonate;3-[docosyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate?
3-[bis(2-hydroxyethyl)-icosylazaniumyl]-2-hydroxypropane-1-sulfonate;3-[docosyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate has a molecular weight of 1015.64 g/mol, XLogP of 11.53, 52 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-hydroxyethyl)-icosylazaniumyl]-2-hydroxypropane-1-sulfonate;3-[docosyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 88774237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).