disodium;2-ethyl-4-hydroxy-4-oxo-2-sulfobutanoate;undecylazanide

C17H33NNa2O7S — CID 163214366

IUPACdisodium;2-ethyl-4-hydroxy-4-oxo-2-sulfobutanoate;undecylazanide
SMILESCCC(CC(=O)O)(C(=O)[O-])S(=O)(=O)O.CCCCCCCCCCC[NH-].[Na+].[Na+]
InChIInChI=1S/C11H24N.C6H10O7S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12;1-2-6(5(9)10,3-4(7)8)14(11,12)13;;/h12H,2-11H2,1H3;2-3H2,1H3,(H,7,8)(H,9,10)(H,11,12,13);;/q-1;;2*+1/p-1
InChIKeyYDICBMCPOIHWFL-UHFFFAOYSA-M
MW441.50 g/mol
LogP-3.17
Rot. Bonds14

About disodium;2-ethyl-4-hydroxy-4-oxo-2-sulfobutanoate;undecylazanide

disodium;2-ethyl-4-hydroxy-4-oxo-2-sulfobutanoate;undecylazanide (PubChem CID 163214366) has the molecular formula C17H33NNa2O7S and a molecular weight of 441.50 g/mol. Its IUPAC name is disodium;2-ethyl-4-hydroxy-4-oxo-2-sulfobutanoate;undecylazanide.

Molecular Properties

Compound Namedisodium;2-ethyl-4-hydroxy-4-oxo-2-sulfobutanoate;undecylazanide
PubChem CID163214366
Molecular FormulaC17H33NNa2O7S
Molecular Weight441.50 g/mol
Exact Mass441.18
IUPAC Namedisodium;2-ethyl-4-hydroxy-4-oxo-2-sulfobutanoate;undecylazanide
SMILESCCC(CC(=O)O)(C(=O)[O-])S(=O)(=O)O.CCCCCCCCCCC[NH-].[Na+].[Na+]
InChIInChI=1S/C11H24N.C6H10O7S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12;1-2-6(5(9)10,3-4(7)8)14(11,12)13;;/h12H,2-11H2,1H3;2-3H2,1H3,(H,7,8)(H,9,10)(H,11,12,13);;/q-1;;2*+1/p-1
InChIKeyYDICBMCPOIHWFL-UHFFFAOYSA-M
XLogP-3.17
TPSA155.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 5-3.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-sulfobutanedioate
CID 19931599
magnesium 2-dodecyl-2-sulfobutanedioate
CID 172782522
3-carbamoyl-3-sulfohenicosanoic acid
CID 88790589
2,2-dioctylbutanedioic acid;sulfuric acid
CID 88714241
3-prop-1-enoxycarbonyl-3-sulfoundecanoic acid
CID 158623206
sodium 3-ethoxycarbonyl-3-sulfononanoate
CID 158316955
2-[bis(2-hydroxyethyl)amino]ethanol;2-ethyl-2-sulfooctadecanoic acid
CID 173041865
3-(hydroxymethyl)-4-oxopentadecane-3-sulfonic acid
CID 87115641
potassium;3-(aminomethyl)-4-oxopentadecane-3-sulfonic acid;hydride
CID 174412314
2,2-di(pentadecyl)butanedioic acid
CID 88541002
disodium;dodecane;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158627519

Frequently Asked Questions

What is the IUPAC name of disodium;2-ethyl-4-hydroxy-4-oxo-2-sulfobutanoate;undecylazanide?
The IUPAC name of disodium;2-ethyl-4-hydroxy-4-oxo-2-sulfobutanoate;undecylazanide (CID 163214366) is disodium;2-ethyl-4-hydroxy-4-oxo-2-sulfobutanoate;undecylazanide.
What is the SMILES notation for disodium;2-ethyl-4-hydroxy-4-oxo-2-sulfobutanoate;undecylazanide?
The canonical SMILES for disodium;2-ethyl-4-hydroxy-4-oxo-2-sulfobutanoate;undecylazanide is CCC(CC(=O)O)(C(=O)[O-])S(=O)(=O)O.CCCCCCCCCCC[NH-].[Na+].[Na+].
What is the InChIKey of disodium;2-ethyl-4-hydroxy-4-oxo-2-sulfobutanoate;undecylazanide?
The InChIKey is YDICBMCPOIHWFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H24N.C6H10O7S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12;1-2-6(5(9)10,3-4(7)8)14(11,12)13;;/h12H,2-11H2,1H3;2-3H2,1H3,(H,7,8)(H,9,10)(H,11,12,13);;/q-1;;2*+1/p-1.
What are the key properties of disodium;2-ethyl-4-hydroxy-4-oxo-2-sulfobutanoate;undecylazanide?
disodium;2-ethyl-4-hydroxy-4-oxo-2-sulfobutanoate;undecylazanide has a molecular weight of 441.50 g/mol, XLogP of -3.17, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-ethyl-4-hydroxy-4-oxo-2-sulfobutanoate;undecylazanide is sourced from PubChem (CID 163214366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).