disodium;2-[2-(3-carboxy-2-sulfopropanoyl)oxy-2-oxoethyl]-4-dodecoxy-2-hydroxy-4-oxobutanoic acid;hydride

C22H38Na2O13S — CID 174392603

About disodium;2-[2-(3-carboxy-2-sulfopropanoyl)oxy-2-oxoethyl]-4-dodecoxy-2-hydroxy-4-oxobutanoic acid;hydride

disodium;2-[2-(3-carboxy-2-sulfopropanoyl)oxy-2-oxoethyl]-4-dodecoxy-2-hydroxy-4-oxobutanoic acid;hydride (PubChem CID 174392603) has the molecular formula C22H38Na2O13S and a molecular weight of 588.58 g/mol. Its IUPAC name is disodium;2-[2-(3-carboxy-2-sulfopropanoyl)oxy-2-oxoethyl]-4-dodecoxy-2-hydroxy-4-oxobutanoic acid;hydride.

Molecular Properties

• Compound Name: disodium;2-[2-(3-carboxy-2-sulfopropanoyl)oxy-2-oxoethyl]-4-dodecoxy-2-hydroxy-4-oxobutanoic acid;hydride
• PubChem CID: 174392603
• Molecular Formula: C22H38Na2O13S
• Molecular Weight: 588.58 g/mol
• Exact Mass: 588.18
• IUPAC Name: disodium;2-[2-(3-carboxy-2-sulfopropanoyl)oxy-2-oxoethyl]-4-dodecoxy-2-hydroxy-4-oxobutanoic acid;hydride
• SMILES: CCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OC(=O)C(CC(=O)O)S(=O)(=O)O)C(=O)O.[H-].[H-].[Na+].[Na+]
• InChI: InChI=1S/C22H36O13S.2Na.2H/c1-2-3-4-5-6-7-8-9-10-11-12-34-18(25)14-22(30,21(28)29)15-19(26)35-20(27)16(13-17(23)24)36(31,32)33;;;;/h16,30H,2-15H2,1H3,(H,23,24)(H,28,29)(H,31,32,33);;;;/q;2*+1;2*-1
• InChIKey: LMDLYRGZIUYMIW-UHFFFAOYSA-N
• XLogP: -3.92
• TPSA: 218.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.58
LogP ≤ 5	-3.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of disodium;2-[2-(3-carboxy-2-sulfopropanoyl)oxy-2-oxoethyl]-4-dodecoxy-2-hydroxy-4-oxobutanoic acid;hydride?

The IUPAC name of disodium;2-[2-(3-carboxy-2-sulfopropanoyl)oxy-2-oxoethyl]-4-dodecoxy-2-hydroxy-4-oxobutanoic acid;hydride (CID 174392603) is disodium;2-[2-(3-carboxy-2-sulfopropanoyl)oxy-2-oxoethyl]-4-dodecoxy-2-hydroxy-4-oxobutanoic acid;hydride.

What is the SMILES notation for disodium;2-[2-(3-carboxy-2-sulfopropanoyl)oxy-2-oxoethyl]-4-dodecoxy-2-hydroxy-4-oxobutanoic acid;hydride?

The canonical SMILES for disodium;2-[2-(3-carboxy-2-sulfopropanoyl)oxy-2-oxoethyl]-4-dodecoxy-2-hydroxy-4-oxobutanoic acid;hydride is CCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OC(=O)C(CC(=O)O)S(=O)(=O)O)C(=O)O.[H-].[H-].[Na+].[Na+].

What is the InChIKey of disodium;2-[2-(3-carboxy-2-sulfopropanoyl)oxy-2-oxoethyl]-4-dodecoxy-2-hydroxy-4-oxobutanoic acid;hydride?

The InChIKey is LMDLYRGZIUYMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O13S.2Na.2H/c1-2-3-4-5-6-7-8-9-10-11-12-34-18(25)14-22(30,21(28)29)15-19(26)35-20(27)16(13-17(23)24)36(31,32)33;;;;/h16,30H,2-15H2,1H3,(H,23,24)(H,28,29)(H,31,32,33);;;;/q;2*+1;2*-1.

What are the key properties of disodium;2-[2-(3-carboxy-2-sulfopropanoyl)oxy-2-oxoethyl]-4-dodecoxy-2-hydroxy-4-oxobutanoic acid;hydride?

disodium;2-[2-(3-carboxy-2-sulfopropanoyl)oxy-2-oxoethyl]-4-dodecoxy-2-hydroxy-4-oxobutanoic acid;hydride has a molecular weight of 588.58 g/mol, XLogP of -3.92, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[2-(3-carboxy-2-sulfopropanoyl)oxy-2-oxoethyl]-4-dodecoxy-2-hydroxy-4-oxobutanoic acid;hydride is sourced from PubChem (CID 174392603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).