1-[bis(2-hydroxyethyl)amino]oxy-4-dodecanoyloxy-1,4-dioxobutane-2-sulfonic acid

C20H37NO10S — CID 175000089

IUPAC1-[bis(2-hydroxyethyl)amino]oxy-4-dodecanoyloxy-1,4-dioxobutane-2-sulfonic acid
SMILESCCCCCCCCCCCC(=O)OC(=O)CC(C(=O)ON(CCO)CCO)S(=O)(=O)O
InChIInChI=1S/C20H37NO10S/c1-2-3-4-5-6-7-8-9-10-11-18(24)30-19(25)16-17(32(27,28)29)20(26)31-21(12-14-22)13-15-23/h17,22-23H,2-16H2,1H3,(H,27,28,29)
InChIKeyHCECQZGCGTXDTI-UHFFFAOYSA-N
MW483.58 g/mol
LogP1.37
Rot. Bonds19

About 1-[bis(2-hydroxyethyl)amino]oxy-4-dodecanoyloxy-1,4-dioxobutane-2-sulfonic acid

1-[bis(2-hydroxyethyl)amino]oxy-4-dodecanoyloxy-1,4-dioxobutane-2-sulfonic acid (PubChem CID 175000089) has the molecular formula C20H37NO10S and a molecular weight of 483.58 g/mol. Its IUPAC name is 1-[bis(2-hydroxyethyl)amino]oxy-4-dodecanoyloxy-1,4-dioxobutane-2-sulfonic acid.

Molecular Properties

Compound Name1-[bis(2-hydroxyethyl)amino]oxy-4-dodecanoyloxy-1,4-dioxobutane-2-sulfonic acid
PubChem CID175000089
Molecular FormulaC20H37NO10S
Molecular Weight483.58 g/mol
Exact Mass483.21
IUPAC Name1-[bis(2-hydroxyethyl)amino]oxy-4-dodecanoyloxy-1,4-dioxobutane-2-sulfonic acid
SMILESCCCCCCCCCCCC(=O)OC(=O)CC(C(=O)ON(CCO)CCO)S(=O)(=O)O
InChIInChI=1S/C20H37NO10S/c1-2-3-4-5-6-7-8-9-10-11-18(24)30-19(25)16-17(32(27,28)29)20(26)31-21(12-14-22)13-15-23/h17,22-23H,2-16H2,1H3,(H,27,28,29)
InChIKeyHCECQZGCGTXDTI-UHFFFAOYSA-N
XLogP1.37
TPSA167.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

disodium;1-(2-aminoethoxy)-1,4-dioxo-4-tetradecanoyloxybutane-2-sulfonic acid;hydride
CID 174474078
sodium;[bis(2-hydroxyethyl)amino] dodecanoate;hydride
CID 175434885
dodecanoyl dodecanoate;ethanol
CID 157135932
lithium;hydride;octadecanoyl octadecanoate
CID 173213572
ditetradecanoyl hexanedioate
CID 175560209
henicosanoyl docosanoate
CID 175302110
pentadecanoyl hexadecanoate
CID 87499774
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
[2-hydroxyethyl(methyl)amino] octanoate
CID 175189868
dioctadecanoyl 2-hydroxybutanedioate
CID 57481136
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-hydroxyethyl)amino]oxy-4-dodecanoyloxy-1,4-dioxobutane-2-sulfonic acid?
The IUPAC name of 1-[bis(2-hydroxyethyl)amino]oxy-4-dodecanoyloxy-1,4-dioxobutane-2-sulfonic acid (CID 175000089) is 1-[bis(2-hydroxyethyl)amino]oxy-4-dodecanoyloxy-1,4-dioxobutane-2-sulfonic acid.
What is the SMILES notation for 1-[bis(2-hydroxyethyl)amino]oxy-4-dodecanoyloxy-1,4-dioxobutane-2-sulfonic acid?
The canonical SMILES for 1-[bis(2-hydroxyethyl)amino]oxy-4-dodecanoyloxy-1,4-dioxobutane-2-sulfonic acid is CCCCCCCCCCCC(=O)OC(=O)CC(C(=O)ON(CCO)CCO)S(=O)(=O)O.
What is the InChIKey of 1-[bis(2-hydroxyethyl)amino]oxy-4-dodecanoyloxy-1,4-dioxobutane-2-sulfonic acid?
The InChIKey is HCECQZGCGTXDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO10S/c1-2-3-4-5-6-7-8-9-10-11-18(24)30-19(25)16-17(32(27,28)29)20(26)31-21(12-14-22)13-15-23/h17,22-23H,2-16H2,1H3,(H,27,28,29).
What are the key properties of 1-[bis(2-hydroxyethyl)amino]oxy-4-dodecanoyloxy-1,4-dioxobutane-2-sulfonic acid?
1-[bis(2-hydroxyethyl)amino]oxy-4-dodecanoyloxy-1,4-dioxobutane-2-sulfonic acid has a molecular weight of 483.58 g/mol, XLogP of 1.37, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-hydroxyethyl)amino]oxy-4-dodecanoyloxy-1,4-dioxobutane-2-sulfonic acid is sourced from PubChem (CID 175000089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).