disodium;1-(2-aminoethoxy)-1,4-dioxo-4-tetradecanoyloxybutane-2-sulfonic acid;hydride

C20H39NNa2O8S — CID 174474078

IUPACdisodium;1-(2-aminoethoxy)-1,4-dioxo-4-tetradecanoyloxybutane-2-sulfonic acid;hydride
SMILESCCCCCCCCCCCCCC(=O)OC(=O)CC(C(=O)OCCN)S(=O)(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C20H37NO8S.2Na.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(22)29-19(23)16-17(30(25,26)27)20(24)28-15-14-21;;;;/h17H,2-16,21H2,1H3,(H,25,26,27);;;;/q;2*+1;2*-1
InChIKeyHRIKKIMDJFLUJW-UHFFFAOYSA-N
MW499.58 g/mol
LogP-2.86
Rot. Bonds18

About disodium;1-(2-aminoethoxy)-1,4-dioxo-4-tetradecanoyloxybutane-2-sulfonic acid;hydride

disodium;1-(2-aminoethoxy)-1,4-dioxo-4-tetradecanoyloxybutane-2-sulfonic acid;hydride (PubChem CID 174474078) has the molecular formula C20H39NNa2O8S and a molecular weight of 499.58 g/mol. Its IUPAC name is disodium;1-(2-aminoethoxy)-1,4-dioxo-4-tetradecanoyloxybutane-2-sulfonic acid;hydride.

Molecular Properties

Compound Namedisodium;1-(2-aminoethoxy)-1,4-dioxo-4-tetradecanoyloxybutane-2-sulfonic acid;hydride
PubChem CID174474078
Molecular FormulaC20H39NNa2O8S
Molecular Weight499.58 g/mol
Exact Mass499.22
IUPAC Namedisodium;1-(2-aminoethoxy)-1,4-dioxo-4-tetradecanoyloxybutane-2-sulfonic acid;hydride
SMILESCCCCCCCCCCCCCC(=O)OC(=O)CC(C(=O)OCCN)S(=O)(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C20H37NO8S.2Na.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(22)29-19(23)16-17(30(25,26)27)20(24)28-15-14-21;;;;/h17H,2-16,21H2,1H3,(H,25,26,27);;;;/q;2*+1;2*-1
InChIKeyHRIKKIMDJFLUJW-UHFFFAOYSA-N
XLogP-2.86
TPSA150.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 5-2.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887
1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
CID 172862876
sodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid
CID 18538186
1-[bis(2-hydroxyethyl)amino]oxy-4-dodecanoyloxy-1,4-dioxobutane-2-sulfonic acid
CID 175000089
4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid
CID 175278383
disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802739
disodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid
CID 174803129
sodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802925
lithium;hydride;octadecanoyl octadecanoate
CID 173213572
sodium;hydride;octanoyl octadecanoate
CID 173299765
disodium;hydride;4-oxo-2-sulfo-4-tridecoxybutanoic acid
CID 174767922

Frequently Asked Questions

What is the IUPAC name of disodium;1-(2-aminoethoxy)-1,4-dioxo-4-tetradecanoyloxybutane-2-sulfonic acid;hydride?
The IUPAC name of disodium;1-(2-aminoethoxy)-1,4-dioxo-4-tetradecanoyloxybutane-2-sulfonic acid;hydride (CID 174474078) is disodium;1-(2-aminoethoxy)-1,4-dioxo-4-tetradecanoyloxybutane-2-sulfonic acid;hydride.
What is the SMILES notation for disodium;1-(2-aminoethoxy)-1,4-dioxo-4-tetradecanoyloxybutane-2-sulfonic acid;hydride?
The canonical SMILES for disodium;1-(2-aminoethoxy)-1,4-dioxo-4-tetradecanoyloxybutane-2-sulfonic acid;hydride is CCCCCCCCCCCCCC(=O)OC(=O)CC(C(=O)OCCN)S(=O)(=O)O.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;1-(2-aminoethoxy)-1,4-dioxo-4-tetradecanoyloxybutane-2-sulfonic acid;hydride?
The InChIKey is HRIKKIMDJFLUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO8S.2Na.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(22)29-19(23)16-17(30(25,26)27)20(24)28-15-14-21;;;;/h17H,2-16,21H2,1H3,(H,25,26,27);;;;/q;2*+1;2*-1.
What are the key properties of disodium;1-(2-aminoethoxy)-1,4-dioxo-4-tetradecanoyloxybutane-2-sulfonic acid;hydride?
disodium;1-(2-aminoethoxy)-1,4-dioxo-4-tetradecanoyloxybutane-2-sulfonic acid;hydride has a molecular weight of 499.58 g/mol, XLogP of -2.86, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-(2-aminoethoxy)-1,4-dioxo-4-tetradecanoyloxybutane-2-sulfonic acid;hydride is sourced from PubChem (CID 174474078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).