Sodium;2-[(4-amino-4-oxo-2-sulfobutanoyl)-octadecylamino]butanedioic acid;hydride

C₂₆H₄₉N₂NaO₉S — CID 173398548

About Sodium;2-[(4-amino-4-oxo-2-sulfobutanoyl)-octadecylamino]butanedioic acid;hydride

Sodium;2-[(4-amino-4-oxo-2-sulfobutanoyl)-octadecylamino]butanedioic acid;hydride (PubChem CID 173398548) has the molecular formula C₂₆H₄₉N₂NaO₉S and a molecular weight of 588.74 g/mol. Its IUPAC name is sodium;2-[(4-amino-4-oxo-2-sulfobutanoyl)-octadecylamino]butanedioic acid;hydride.

Molecular Properties

• Compound Name: Sodium;2-[(4-amino-4-oxo-2-sulfobutanoyl)-octadecylamino]butanedioic acid;hydride
• PubChem CID: 173398548
• Molecular Formula: C₂₆H₄₉N₂NaO₉S
• Molecular Weight: 588.74 g/mol
• Exact Mass: 588.31
• IUPAC Name: sodium;2-[(4-amino-4-oxo-2-sulfobutanoyl)-octadecylamino]butanedioic acid;hydride
• SMILES: CCCCCCCCCCCCCCCCCCN(C(=O)C(CC(N)=O)S(=O)(=O)O)C(CC(=O)O)C(=O)O.[H-].[Na+]
• InChI: InChI=1S/C26H48N2O9S.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(21(26(33)34)19-24(30)31)25(32)22(20-23(27)29)38(35,36)37;;/h21-22H,2-20H2,1H3,(H2,27,29)(H,30,31)(H,33,34)(H,35,36,37);;/q;+1;-1
• InChIKey: YASGRYLKKPUKMN-UHFFFAOYSA-N
• XLogP: 1.25
• TPSA: 192.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.74
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Sodium;2-[(4-amino-4-oxo-2-sulfobutanoyl)-octadecylamino]butanedioic acid;hydride?

The IUPAC name of Sodium;2-[(4-amino-4-oxo-2-sulfobutanoyl)-octadecylamino]butanedioic acid;hydride (CID 173398548) is sodium;2-[(4-amino-4-oxo-2-sulfobutanoyl)-octadecylamino]butanedioic acid;hydride.

What is the SMILES notation for Sodium;2-[(4-amino-4-oxo-2-sulfobutanoyl)-octadecylamino]butanedioic acid;hydride?

The canonical SMILES for Sodium;2-[(4-amino-4-oxo-2-sulfobutanoyl)-octadecylamino]butanedioic acid;hydride is CCCCCCCCCCCCCCCCCCN(C(=O)C(CC(N)=O)S(=O)(=O)O)C(CC(=O)O)C(=O)O.[H-].[Na+].

What is the InChIKey of Sodium;2-[(4-amino-4-oxo-2-sulfobutanoyl)-octadecylamino]butanedioic acid;hydride?

The InChIKey is YASGRYLKKPUKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N2O9S.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(21(26(33)34)19-24(30)31)25(32)22(20-23(27)29)38(35,36)37;;/h21-22H,2-20H2,1H3,(H2,27,29)(H,30,31)(H,33,34)(H,35,36,37);;/q;+1;-1.

What are the key properties of Sodium;2-[(4-amino-4-oxo-2-sulfobutanoyl)-octadecylamino]butanedioic acid;hydride?

Sodium;2-[(4-amino-4-oxo-2-sulfobutanoyl)-octadecylamino]butanedioic acid;hydride has a molecular weight of 588.74 g/mol, XLogP of 1.25, 25 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Sodium;2-[(4-amino-4-oxo-2-sulfobutanoyl)-octadecylamino]butanedioic acid;hydride is sourced from PubChem (CID 173398548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 173398548 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.