disodium;hydride;2-[4-oxo-3-sulfo-4-(1,2,3-tricarboxypropan-2-yloxy)butanoyl]oxypropane-1,2,3-tricarboxylic acid

C16H20Na2O19S — CID 174883188

About disodium;hydride;2-[4-oxo-3-sulfo-4-(1,2,3-tricarboxypropan-2-yloxy)butanoyl]oxypropane-1,2,3-tricarboxylic acid

disodium;hydride;2-[4-oxo-3-sulfo-4-(1,2,3-tricarboxypropan-2-yloxy)butanoyl]oxypropane-1,2,3-tricarboxylic acid (PubChem CID 174883188) has the molecular formula C16H20Na2O19S and a molecular weight of 594.36 g/mol. Its IUPAC name is disodium;hydride;2-[4-oxo-3-sulfo-4-(1,2,3-tricarboxypropan-2-yloxy)butanoyl]oxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: disodium;hydride;2-[4-oxo-3-sulfo-4-(1,2,3-tricarboxypropan-2-yloxy)butanoyl]oxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 174883188
• Molecular Formula: C16H20Na2O19S
• Molecular Weight: 594.36 g/mol
• Exact Mass: 594.01
• IUPAC Name: disodium;hydride;2-[4-oxo-3-sulfo-4-(1,2,3-tricarboxypropan-2-yloxy)butanoyl]oxypropane-1,2,3-tricarboxylic acid
• SMILES: O=C(O)CC(CC(=O)O)(OC(=O)CC(C(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O)S(=O)(=O)O)C(=O)O.[H-].[H-].[Na+].[Na+]
• InChI: InChI=1S/C16H18O19S.2Na.2H/c17-7(18)2-15(13(27)28,3-8(19)20)34-11(25)1-6(36(31,32)33)12(26)35-16(14(29)30,4-9(21)22)5-10(23)24;;;;/h6H,1-5H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,27,28)(H,29,30)(H,31,32,33);;;;/q;2*+1;2*-1
• InChIKey: YXLLOPQNSOUNQW-UHFFFAOYSA-N
• XLogP: -8.50
• TPSA: 330.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	594.36
LogP ≤ 5	-8.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;hydride;2-[4-oxo-3-sulfo-4-(1,2,3-tricarboxypropan-2-yloxy)butanoyl]oxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of disodium;hydride;2-[4-oxo-3-sulfo-4-(1,2,3-tricarboxypropan-2-yloxy)butanoyl]oxypropane-1,2,3-tricarboxylic acid (CID 174883188) is disodium;hydride;2-[4-oxo-3-sulfo-4-(1,2,3-tricarboxypropan-2-yloxy)butanoyl]oxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for disodium;hydride;2-[4-oxo-3-sulfo-4-(1,2,3-tricarboxypropan-2-yloxy)butanoyl]oxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for disodium;hydride;2-[4-oxo-3-sulfo-4-(1,2,3-tricarboxypropan-2-yloxy)butanoyl]oxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(CC(=O)O)(OC(=O)CC(C(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O)S(=O)(=O)O)C(=O)O.[H-].[H-].[Na+].[Na+].

What is the InChIKey of disodium;hydride;2-[4-oxo-3-sulfo-4-(1,2,3-tricarboxypropan-2-yloxy)butanoyl]oxypropane-1,2,3-tricarboxylic acid?

The InChIKey is YXLLOPQNSOUNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O19S.2Na.2H/c17-7(18)2-15(13(27)28,3-8(19)20)34-11(25)1-6(36(31,32)33)12(26)35-16(14(29)30,4-9(21)22)5-10(23)24;;;;/h6H,1-5H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,27,28)(H,29,30)(H,31,32,33);;;;/q;2*+1;2*-1.

What are the key properties of disodium;hydride;2-[4-oxo-3-sulfo-4-(1,2,3-tricarboxypropan-2-yloxy)butanoyl]oxypropane-1,2,3-tricarboxylic acid?

disodium;hydride;2-[4-oxo-3-sulfo-4-(1,2,3-tricarboxypropan-2-yloxy)butanoyl]oxypropane-1,2,3-tricarboxylic acid has a molecular weight of 594.36 g/mol, XLogP of -8.50, 16 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;hydride;2-[4-oxo-3-sulfo-4-(1,2,3-tricarboxypropan-2-yloxy)butanoyl]oxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 174883188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).