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

C26H55NO8S — CID 173041865

IUPAC2-[bis(2-hydroxyethyl)amino]ethanol;2-ethyl-2-sulfooctadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(CC)(C(=O)O)S(=O)(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C20H40O5S.C6H15NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(4-2,19(21)22)26(23,24)25;8-4-1-7(2-5-9)3-6-10/h3-18H2,1-2H3,(H,21,22)(H,23,24,25);8-10H,1-6H2
InChIKeyKKQPPZCXXOWHPG-UHFFFAOYSA-N
MW541.79 g/mol
LogP4.24
Rot. Bonds24

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

2-[bis(2-hydroxyethyl)amino]ethanol;2-ethyl-2-sulfooctadecanoic acid (PubChem CID 173041865) has the molecular formula C26H55NO8S and a molecular weight of 541.79 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;2-ethyl-2-sulfooctadecanoic acid.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanol;2-ethyl-2-sulfooctadecanoic acid
PubChem CID173041865
Molecular FormulaC26H55NO8S
Molecular Weight541.79 g/mol
Exact Mass541.36
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanol;2-ethyl-2-sulfooctadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(CC)(C(=O)O)S(=O)(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C20H40O5S.C6H15NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(4-2,19(21)22)26(23,24)25;8-4-1-7(2-5-9)3-6-10/h3-18H2,1-2H3,(H,21,22)(H,23,24,25);8-10H,1-6H2
InChIKeyKKQPPZCXXOWHPG-UHFFFAOYSA-N
XLogP4.24
TPSA155.60 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.79
LogP ≤ 54.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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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Related Compounds

2-decyl-2-sulfobutanedioic acid
CID 19078855
2-octyl-2-sulfopentanedioic acid
CID 22413088
2-[bis(2-hydroxyethyl)amino]ethanol;2,2-didecyl-3-sulfobutanedioic acid
CID 158676054
3-carbamoyl-3-sulfohenicosanoic acid
CID 88790589
2-[6-[decyl(3-hydroxypropyl)amino]hexyl]-2-propylpropanedioic acid
CID 175979651
bis(2-[butyl(2-hydroxyethyl)amino]ethanol);sulfuric acid
CID 173031476
2-butyl-2-[dodecyl-[2-[dodecyl(2-hydroxyethyl)amino]ethyl]amino]heptanoic acid
CID 129286364
2-[butyl(2-hydroxyethyl)amino]ethanol;methanesulfonic acid
CID 131862284
2-[2-hydroxyethyl(octacosyl)amino]ethanol
CID 18358549
2-[2-hydroxyethyl(icosyl)amino]ethanol
CID 14389687
CID 87600511
CID 87600511
3-(hydroxymethyl)-4-oxopentadecane-3-sulfonic acid
CID 87115641

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;2-ethyl-2-sulfooctadecanoic acid?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;2-ethyl-2-sulfooctadecanoic acid (CID 173041865) is 2-[bis(2-hydroxyethyl)amino]ethanol;2-ethyl-2-sulfooctadecanoic acid.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;2-ethyl-2-sulfooctadecanoic acid?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;2-ethyl-2-sulfooctadecanoic acid is CCCCCCCCCCCCCCCCC(CC)(C(=O)O)S(=O)(=O)O.OCCN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanol;2-ethyl-2-sulfooctadecanoic acid?
The InChIKey is KKQPPZCXXOWHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O5S.C6H15NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(4-2,19(21)22)26(23,24)25;8-4-1-7(2-5-9)3-6-10/h3-18H2,1-2H3,(H,21,22)(H,23,24,25);8-10H,1-6H2.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanol;2-ethyl-2-sulfooctadecanoic acid?
2-[bis(2-hydroxyethyl)amino]ethanol;2-ethyl-2-sulfooctadecanoic acid has a molecular weight of 541.79 g/mol, XLogP of 4.24, 24 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethanol;2-ethyl-2-sulfooctadecanoic acid is sourced from PubChem (CID 173041865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).