2-aminoethanol;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;2-[bis(2-hydroxyethyl)amino]ethanol

C28H60N2O11S — CID 158315272

IUPAC2-aminoethanol;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;2-[bis(2-hydroxyethyl)amino]ethanol
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O.NCCO.OCCN(CCO)CCO
InChIInChI=1S/C20H38O7S.C6H15NO3.C2H7NO/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;8-4-1-7(2-5-9)3-6-10;3-1-2-4/h16-18H,5-15H2,1-4H3,(H,23,24,25);8-10H,1-6H2;4H,1-3H2
InChIKeyGOEMXAIZPAIKOE-UHFFFAOYSA-N
MW632.86 g/mol
LogP1.35
Rot. Bonds23

About 2-aminoethanol;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;2-[bis(2-hydroxyethyl)amino]ethanol

2-aminoethanol;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;2-[bis(2-hydroxyethyl)amino]ethanol (PubChem CID 158315272) has the molecular formula C28H60N2O11S and a molecular weight of 632.86 g/mol. Its IUPAC name is 2-aminoethanol;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;2-[bis(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-aminoethanol;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;2-[bis(2-hydroxyethyl)amino]ethanol
PubChem CID158315272
Molecular FormulaC28H60N2O11S
Molecular Weight632.86 g/mol
Exact Mass632.39
IUPAC Name2-aminoethanol;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;2-[bis(2-hydroxyethyl)amino]ethanol
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O.NCCO.OCCN(CCO)CCO
InChIInChI=1S/C20H38O7S.C6H15NO3.C2H7NO/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;8-4-1-7(2-5-9)3-6-10;3-1-2-4/h16-18H,5-15H2,1-4H3,(H,23,24,25);8-10H,1-6H2;4H,1-3H2
InChIKeyGOEMXAIZPAIKOE-UHFFFAOYSA-N
XLogP1.35
TPSA217.15 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.86
LogP ≤ 51.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-aminoethanol;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;2-[bis(2-hydroxyethyl)amino]ethanol with MolForge

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Related Compounds

calcium;sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride
CID 173045641
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride;λ2-stannane;dihydrofluoride
CID 173330805
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;ethanol
CID 87686282
azanium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
CID 3015509
sodium;azane;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;butane;hydrochloride
CID 173083193
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;methanamine
CID 87390013
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;pentane
CID 155234916
sodium;zinc;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;sulfate
CID 173448857
sodium 4-(2-ethylhexoxy)-1-(2-ethylpentoxy)-1,4-dioxobutane-2-sulfonate
CID 58711088
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;ethene
CID 173092441
sodium;1-(2-ethylhexoxy)-4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,4-dioxobutane-2-sulfonic acid;hydride
CID 173139828
2-ethylhexyl 2-aminoacetate;sulfuric acid
CID 174848868

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;2-[bis(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-aminoethanol;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;2-[bis(2-hydroxyethyl)amino]ethanol (CID 158315272) is 2-aminoethanol;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;2-[bis(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-aminoethanol;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;2-[bis(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-aminoethanol;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;2-[bis(2-hydroxyethyl)amino]ethanol is CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O.NCCO.OCCN(CCO)CCO.
What is the InChIKey of 2-aminoethanol;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;2-[bis(2-hydroxyethyl)amino]ethanol?
The InChIKey is GOEMXAIZPAIKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O7S.C6H15NO3.C2H7NO/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;8-4-1-7(2-5-9)3-6-10;3-1-2-4/h16-18H,5-15H2,1-4H3,(H,23,24,25);8-10H,1-6H2;4H,1-3H2.
What are the key properties of 2-aminoethanol;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;2-[bis(2-hydroxyethyl)amino]ethanol?
2-aminoethanol;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;2-[bis(2-hydroxyethyl)amino]ethanol has a molecular weight of 632.86 g/mol, XLogP of 1.35, 23 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;2-[bis(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 158315272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).