2-[bis(2-hydroxyethyl)amino]ethanol;2-undecylbenzenesulfonic acid

C23H43NO6S — CID 6454314

IUPAC2-[bis(2-hydroxyethyl)amino]ethanol;2-undecylbenzenesulfonic acid
SMILESCCCCCCCCCCCc1ccccc1S(=O)(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C17H28O3S.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-13-16-14-11-12-15-17(16)21(18,19)20;8-4-1-7(2-5-9)3-6-10/h11-12,14-15H,2-10,13H2,1H3,(H,18,19,20);8-10H,1-6H2
InChIKeyODSROGBJGIKZED-UHFFFAOYSA-N
MW461.67 g/mol
LogP3.27
Rot. Bonds17

About 2-[bis(2-hydroxyethyl)amino]ethanol;2-undecylbenzenesulfonic acid

2-[bis(2-hydroxyethyl)amino]ethanol;2-undecylbenzenesulfonic acid (PubChem CID 6454314) has the molecular formula C23H43NO6S and a molecular weight of 461.67 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;2-undecylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanol;2-undecylbenzenesulfonic acid
PubChem CID6454314
Molecular FormulaC23H43NO6S
Molecular Weight461.67 g/mol
Exact Mass461.28
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanol;2-undecylbenzenesulfonic acid
SMILESCCCCCCCCCCCc1ccccc1S(=O)(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C17H28O3S.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-13-16-14-11-12-15-17(16)21(18,19)20;8-4-1-7(2-5-9)3-6-10/h11-12,14-15H,2-10,13H2,1H3,(H,18,19,20);8-10H,1-6H2
InChIKeyODSROGBJGIKZED-UHFFFAOYSA-N
XLogP3.27
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.67
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;2-undecylbenzenesulfonic acid?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;2-undecylbenzenesulfonic acid (CID 6454314) is 2-[bis(2-hydroxyethyl)amino]ethanol;2-undecylbenzenesulfonic acid.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;2-undecylbenzenesulfonic acid?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;2-undecylbenzenesulfonic acid is CCCCCCCCCCCc1ccccc1S(=O)(=O)O.OCCN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanol;2-undecylbenzenesulfonic acid?
The InChIKey is ODSROGBJGIKZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3S.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-13-16-14-11-12-15-17(16)21(18,19)20;8-4-1-7(2-5-9)3-6-10/h11-12,14-15H,2-10,13H2,1H3,(H,18,19,20);8-10H,1-6H2.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanol;2-undecylbenzenesulfonic acid?
2-[bis(2-hydroxyethyl)amino]ethanol;2-undecylbenzenesulfonic acid has a molecular weight of 461.67 g/mol, XLogP of 3.27, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethanol;2-undecylbenzenesulfonic acid is sourced from PubChem (CID 6454314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).