disodium;acetamide;[(2S)-3-dodeca-2,4,6,8,10-pentaynoyloxy-2-nona-2,4,6,8-tetraynoyloxypropyl] phosphate;molecular hydrogen

C26H50NNa2O9P — CID 158384721

About disodium;acetamide;[(2S)-3-dodeca-2,4,6,8,10-pentaynoyloxy-2-nona-2,4,6,8-tetraynoyloxypropyl] phosphate;molecular hydrogen

disodium;acetamide;[(2S)-3-dodeca-2,4,6,8,10-pentaynoyloxy-2-nona-2,4,6,8-tetraynoyloxypropyl] phosphate;molecular hydrogen (PubChem CID 158384721) has the molecular formula C26H50NNa2O9P and a molecular weight of 597.64 g/mol. Its IUPAC name is disodium;acetamide;[(2S)-3-dodeca-2,4,6,8,10-pentaynoyloxy-2-nona-2,4,6,8-tetraynoyloxypropyl] phosphate;molecular hydrogen.

Molecular Properties

• Compound Name: disodium;acetamide;[(2S)-3-dodeca-2,4,6,8,10-pentaynoyloxy-2-nona-2,4,6,8-tetraynoyloxypropyl] phosphate;molecular hydrogen
• PubChem CID: 158384721
• Molecular Formula: C26H50NNa2O9P
• Molecular Weight: 597.64 g/mol
• Exact Mass: 597.30
• IUPAC Name: disodium;acetamide;[(2S)-3-dodeca-2,4,6,8,10-pentaynoyloxy-2-nona-2,4,6,8-tetraynoyloxypropyl] phosphate;molecular hydrogen
• SMILES: C#CC#CC#CC#CC(=O)O[C@@H](COC(=O)C#CC#CC#CC#CC#CC)COP(=O)([O-])[O-].CC(N)=O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Na+].[Na+]
• InChI: InChI=1S/C24H11O8P.C2H5NO.2Na.18H2/c1-3-5-7-9-11-12-13-15-16-18-23(25)30-20-22(21-31-33(27,28)29)32-24(26)19-17-14-10-8-6-4-2;1-2(3)4;;;;;;;;;;;;;;;;;;;;/h2,22H,20-21H2,1H3,(H2,27,28,29);1H3,(H2,3,4);;;18*1H/q;;2*+1;;;;;;;;;;;;;;;;;;/p-2/t22-;;;;;;;;;;;;;;;;;;;;;/m0...................../s1
• InChIKey: GWFOQKPKQFULPP-FSHWAMEASA-L
• XLogP: -4.11
• TPSA: 168.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.64
LogP ≤ 5	-4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;acetamide;[(2S)-3-dodeca-2,4,6,8,10-pentaynoyloxy-2-nona-2,4,6,8-tetraynoyloxypropyl] phosphate;molecular hydrogen?

The IUPAC name of disodium;acetamide;[(2S)-3-dodeca-2,4,6,8,10-pentaynoyloxy-2-nona-2,4,6,8-tetraynoyloxypropyl] phosphate;molecular hydrogen (CID 158384721) is disodium;acetamide;[(2S)-3-dodeca-2,4,6,8,10-pentaynoyloxy-2-nona-2,4,6,8-tetraynoyloxypropyl] phosphate;molecular hydrogen.

What is the SMILES notation for disodium;acetamide;[(2S)-3-dodeca-2,4,6,8,10-pentaynoyloxy-2-nona-2,4,6,8-tetraynoyloxypropyl] phosphate;molecular hydrogen?

The canonical SMILES for disodium;acetamide;[(2S)-3-dodeca-2,4,6,8,10-pentaynoyloxy-2-nona-2,4,6,8-tetraynoyloxypropyl] phosphate;molecular hydrogen is C#CC#CC#CC#CC(=O)O[C@@H](COC(=O)C#CC#CC#CC#CC#CC)COP(=O)([O-])[O-].CC(N)=O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Na+].[Na+].

What is the InChIKey of disodium;acetamide;[(2S)-3-dodeca-2,4,6,8,10-pentaynoyloxy-2-nona-2,4,6,8-tetraynoyloxypropyl] phosphate;molecular hydrogen?

The InChIKey is GWFOQKPKQFULPP-FSHWAMEASA-L. The full InChI is InChI=1S/C24H11O8P.C2H5NO.2Na.18H2/c1-3-5-7-9-11-12-13-15-16-18-23(25)30-20-22(21-31-33(27,28)29)32-24(26)19-17-14-10-8-6-4-2;1-2(3)4;;;;;;;;;;;;;;;;;;;;/h2,22H,20-21H2,1H3,(H2,27,28,29);1H3,(H2,3,4);;;18*1H/q;;2*+1;;;;;;;;;;;;;;;;;;/p-2/t22-;;;;;;;;;;;;;;;;;;;;;/m0...................../s1.

What are the key properties of disodium;acetamide;[(2S)-3-dodeca-2,4,6,8,10-pentaynoyloxy-2-nona-2,4,6,8-tetraynoyloxypropyl] phosphate;molecular hydrogen?

disodium;acetamide;[(2S)-3-dodeca-2,4,6,8,10-pentaynoyloxy-2-nona-2,4,6,8-tetraynoyloxypropyl] phosphate;molecular hydrogen has a molecular weight of 597.64 g/mol, XLogP of -4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;acetamide;[(2S)-3-dodeca-2,4,6,8,10-pentaynoyloxy-2-nona-2,4,6,8-tetraynoyloxypropyl] phosphate;molecular hydrogen is sourced from PubChem (CID 158384721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).