disodium;molecular hydrogen;[(2S)-3-nona-2,4,6,8-tetraynoyloxy-2-tridecanoyloxypropyl] phosphate;sulfane

C25H45Na2O8PS — CID 160729714

About disodium;molecular hydrogen;[(2S)-3-nona-2,4,6,8-tetraynoyloxy-2-tridecanoyloxypropyl] phosphate;sulfane

disodium;molecular hydrogen;[(2S)-3-nona-2,4,6,8-tetraynoyloxy-2-tridecanoyloxypropyl] phosphate;sulfane (PubChem CID 160729714) has the molecular formula C25H45Na2O8PS and a molecular weight of 582.65 g/mol. Its IUPAC name is disodium;molecular hydrogen;[(2S)-3-nona-2,4,6,8-tetraynoyloxy-2-tridecanoyloxypropyl] phosphate;sulfane.

Molecular Properties

• Compound Name: disodium;molecular hydrogen;[(2S)-3-nona-2,4,6,8-tetraynoyloxy-2-tridecanoyloxypropyl] phosphate;sulfane
• PubChem CID: 160729714
• Molecular Formula: C25H45Na2O8PS
• Molecular Weight: 582.65 g/mol
• Exact Mass: 582.24
• IUPAC Name: disodium;molecular hydrogen;[(2S)-3-nona-2,4,6,8-tetraynoyloxy-2-tridecanoyloxypropyl] phosphate;sulfane
• SMILES: C#CC#CC#CC#CC(=O)OC[C@@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCC.S.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Na+].[Na+]
• InChI: InChI=1S/C25H33O8P.2Na.H2S.6H2/c1-3-5-7-9-11-12-13-14-16-18-20-25(27)33-23(22-32-34(28,29)30)21-31-24(26)19-17-15-10-8-6-4-2;;;;;;;;;/h2,23H,3,5,7,9,11-14,16,18,20-22H2,1H3,(H2,28,29,30);;;1H2;6*1H/q;2*+1;;;;;;;/p-2/t23-;;;;;;;;;/m0........./s1
• InChIKey: RUEDNPCCMGLILG-INDXKRNJSA-L
• XLogP: -2.16
• TPSA: 125.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.65
LogP ≤ 5	-2.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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;molecular hydrogen;[(2S)-3-nona-2,4,6,8-tetraynoyloxy-2-tridecanoyloxypropyl] phosphate;sulfane?

The IUPAC name of disodium;molecular hydrogen;[(2S)-3-nona-2,4,6,8-tetraynoyloxy-2-tridecanoyloxypropyl] phosphate;sulfane (CID 160729714) is disodium;molecular hydrogen;[(2S)-3-nona-2,4,6,8-tetraynoyloxy-2-tridecanoyloxypropyl] phosphate;sulfane.

What is the SMILES notation for disodium;molecular hydrogen;[(2S)-3-nona-2,4,6,8-tetraynoyloxy-2-tridecanoyloxypropyl] phosphate;sulfane?

The canonical SMILES for disodium;molecular hydrogen;[(2S)-3-nona-2,4,6,8-tetraynoyloxy-2-tridecanoyloxypropyl] phosphate;sulfane is C#CC#CC#CC#CC(=O)OC[C@@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCC.S.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Na+].[Na+].

What is the InChIKey of disodium;molecular hydrogen;[(2S)-3-nona-2,4,6,8-tetraynoyloxy-2-tridecanoyloxypropyl] phosphate;sulfane?

The InChIKey is RUEDNPCCMGLILG-INDXKRNJSA-L. The full InChI is InChI=1S/C25H33O8P.2Na.H2S.6H2/c1-3-5-7-9-11-12-13-14-16-18-20-25(27)33-23(22-32-34(28,29)30)21-31-24(26)19-17-15-10-8-6-4-2;;;;;;;;;/h2,23H,3,5,7,9,11-14,16,18,20-22H2,1H3,(H2,28,29,30);;;1H2;6*1H/q;2*+1;;;;;;;/p-2/t23-;;;;;;;;;/m0........./s1.

What are the key properties of disodium;molecular hydrogen;[(2S)-3-nona-2,4,6,8-tetraynoyloxy-2-tridecanoyloxypropyl] phosphate;sulfane?

disodium;molecular hydrogen;[(2S)-3-nona-2,4,6,8-tetraynoyloxy-2-tridecanoyloxypropyl] phosphate;sulfane has a molecular weight of 582.65 g/mol, XLogP of -2.16, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;molecular hydrogen;[(2S)-3-nona-2,4,6,8-tetraynoyloxy-2-tridecanoyloxypropyl] phosphate;sulfane is sourced from PubChem (CID 160729714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).