disodium;acetamide;molecular hydrogen;[(2R)-2-octanoyloxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropyl] phosphate

C27H50NNa2O9P — CID 158689461

About disodium;acetamide;molecular hydrogen;[(2R)-2-octanoyloxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropyl] phosphate

disodium;acetamide;molecular hydrogen;[(2R)-2-octanoyloxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropyl] phosphate (PubChem CID 158689461) has the molecular formula C27H50NNa2O9P and a molecular weight of 609.65 g/mol. Its IUPAC name is disodium;acetamide;molecular hydrogen;[(2R)-2-octanoyloxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropyl] phosphate.

Molecular Properties

• Compound Name: disodium;acetamide;molecular hydrogen;[(2R)-2-octanoyloxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropyl] phosphate
• PubChem CID: 158689461
• Molecular Formula: C27H50NNa2O9P
• Molecular Weight: 609.65 g/mol
• Exact Mass: 609.30
• IUPAC Name: disodium;acetamide;molecular hydrogen;[(2R)-2-octanoyloxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropyl] phosphate
• SMILES: CC#CC#CC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC.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].[Na+].[Na+]
• InChI: InChI=1S/C25H25O8P.C2H5NO.2Na.11H2/c1-3-5-7-9-10-11-12-13-14-16-17-19-24(26)31-21-23(22-32-34(28,29)30)33-25(27)20-18-15-8-6-4-2;1-2(3)4;;;;;;;;;;;;;/h23H,4,6,8,15,18,20-22H2,1-2H3,(H2,28,29,30);1H3,(H2,3,4);;;11*1H/q;;2*+1;;;;;;;;;;;/p-2/t23-;;;;;;;;;;;;;;/m1............../s1
• InChIKey: IGDTXAUSWBXYSI-VYEWZYDGSA-L
• XLogP: -3.11
• TPSA: 168.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.65
LogP ≤ 5	-3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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;molecular hydrogen;[(2R)-2-octanoyloxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropyl] phosphate?

The IUPAC name of disodium;acetamide;molecular hydrogen;[(2R)-2-octanoyloxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropyl] phosphate (CID 158689461) is disodium;acetamide;molecular hydrogen;[(2R)-2-octanoyloxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropyl] phosphate.

What is the SMILES notation for disodium;acetamide;molecular hydrogen;[(2R)-2-octanoyloxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropyl] phosphate?

The canonical SMILES for disodium;acetamide;molecular hydrogen;[(2R)-2-octanoyloxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropyl] phosphate is CC#CC#CC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC.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].[Na+].[Na+].

What is the InChIKey of disodium;acetamide;molecular hydrogen;[(2R)-2-octanoyloxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropyl] phosphate?

The InChIKey is IGDTXAUSWBXYSI-VYEWZYDGSA-L. The full InChI is InChI=1S/C25H25O8P.C2H5NO.2Na.11H2/c1-3-5-7-9-10-11-12-13-14-16-17-19-24(26)31-21-23(22-32-34(28,29)30)33-25(27)20-18-15-8-6-4-2;1-2(3)4;;;;;;;;;;;;;/h23H,4,6,8,15,18,20-22H2,1-2H3,(H2,28,29,30);1H3,(H2,3,4);;;11*1H/q;;2*+1;;;;;;;;;;;/p-2/t23-;;;;;;;;;;;;;;/m1............../s1.

What are the key properties of disodium;acetamide;molecular hydrogen;[(2R)-2-octanoyloxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropyl] phosphate?

disodium;acetamide;molecular hydrogen;[(2R)-2-octanoyloxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropyl] phosphate has a molecular weight of 609.65 g/mol, XLogP of -3.11, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;acetamide;molecular hydrogen;[(2R)-2-octanoyloxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropyl] phosphate is sourced from PubChem (CID 158689461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).