disodium;hydride;2-[2-[hydroxy-[(2S)-3-octadecoxy-2-(tetradecanoylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-octadecoxy-2-(tetradecanoylamino)propyl] hydrogen phosphate

C75H154N4Na2O13P2 — CID 157131041

About disodium;hydride;2-[2-[hydroxy-[(2S)-3-octadecoxy-2-(tetradecanoylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-octadecoxy-2-(tetradecanoylamino)propyl] hydrogen phosphate

disodium;hydride;2-[2-[hydroxy-[(2S)-3-octadecoxy-2-(tetradecanoylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-octadecoxy-2-(tetradecanoylamino)propyl] hydrogen phosphate (PubChem CID 157131041) has the molecular formula C75H154N4Na2O13P2 and a molecular weight of 1428.00 g/mol. Its IUPAC name is disodium;hydride;2-[2-[hydroxy-[(2S)-3-octadecoxy-2-(tetradecanoylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-octadecoxy-2-(tetradecanoylamino)propyl] hydrogen phosphate.

Molecular Properties

• Compound Name: disodium;hydride;2-[2-[hydroxy-[(2S)-3-octadecoxy-2-(tetradecanoylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-octadecoxy-2-(tetradecanoylamino)propyl] hydrogen phosphate
• PubChem CID: 157131041
• Molecular Formula: C75H154N4Na2O13P2
• Molecular Weight: 1428.00 g/mol
• Exact Mass: 1427.08
• IUPAC Name: disodium;hydride;2-[2-[hydroxy-[(2S)-3-octadecoxy-2-(tetradecanoylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-octadecoxy-2-(tetradecanoylamino)propyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OC[C@H](COCCCCCCCCCCCCCCCCCC)NC(=O)CCCCCCCCCCCCC)NC(=O)CCCCCCCCCCCCC.[H-].[H-].[Na+].[Na+]
• InChI: InChI=1S/C75H152N4O13P2.2Na.2H/c1-5-9-13-17-21-25-29-31-33-35-37-41-45-49-53-57-63-87-67-71(78-73(80)59-55-51-47-43-39-27-23-19-15-11-7-3)69-91-93(83,84)89-65-61-76-75(82)77-62-66-90-94(85,86)92-70-72(79-74(81)60-56-52-48-44-40-28-24-20-16-12-8-4)68-88-64-58-54-50-46-42-38-36-34-32-30-26-22-18-14-10-6-2;;;;/h71-72H,5-70H2,1-4H3,(H,78,80)(H,79,81)(H,83,84)(H,85,86)(H2,76,77,82);;;;/q;2*+1;2*-1/t71-,72-;;;;/m0..../s1
• InChIKey: XDJSYQVWSYFWOT-ZAWCDCQWSA-N
• XLogP: 15.71
• TPSA: 229.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 78
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1428.00
LogP ≤ 5	15.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;hydride;2-[2-[hydroxy-[(2S)-3-octadecoxy-2-(tetradecanoylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-octadecoxy-2-(tetradecanoylamino)propyl] hydrogen phosphate?

The IUPAC name of disodium;hydride;2-[2-[hydroxy-[(2S)-3-octadecoxy-2-(tetradecanoylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-octadecoxy-2-(tetradecanoylamino)propyl] hydrogen phosphate (CID 157131041) is disodium;hydride;2-[2-[hydroxy-[(2S)-3-octadecoxy-2-(tetradecanoylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-octadecoxy-2-(tetradecanoylamino)propyl] hydrogen phosphate.

What is the SMILES notation for disodium;hydride;2-[2-[hydroxy-[(2S)-3-octadecoxy-2-(tetradecanoylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-octadecoxy-2-(tetradecanoylamino)propyl] hydrogen phosphate?

The canonical SMILES for disodium;hydride;2-[2-[hydroxy-[(2S)-3-octadecoxy-2-(tetradecanoylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-octadecoxy-2-(tetradecanoylamino)propyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OC[C@H](COCCCCCCCCCCCCCCCCCC)NC(=O)CCCCCCCCCCCCC)NC(=O)CCCCCCCCCCCCC.[H-].[H-].[Na+].[Na+].

What is the InChIKey of disodium;hydride;2-[2-[hydroxy-[(2S)-3-octadecoxy-2-(tetradecanoylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-octadecoxy-2-(tetradecanoylamino)propyl] hydrogen phosphate?

The InChIKey is XDJSYQVWSYFWOT-ZAWCDCQWSA-N. The full InChI is InChI=1S/C75H152N4O13P2.2Na.2H/c1-5-9-13-17-21-25-29-31-33-35-37-41-45-49-53-57-63-87-67-71(78-73(80)59-55-51-47-43-39-27-23-19-15-11-7-3)69-91-93(83,84)89-65-61-76-75(82)77-62-66-90-94(85,86)92-70-72(79-74(81)60-56-52-48-44-40-28-24-20-16-12-8-4)68-88-64-58-54-50-46-42-38-36-34-32-30-26-22-18-14-10-6-2;;;;/h71-72H,5-70H2,1-4H3,(H,78,80)(H,79,81)(H,83,84)(H,85,86)(H2,76,77,82);;;;/q;2*+1;2*-1/t71-,72-;;;;/m0..../s1.

What are the key properties of disodium;hydride;2-[2-[hydroxy-[(2S)-3-octadecoxy-2-(tetradecanoylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-octadecoxy-2-(tetradecanoylamino)propyl] hydrogen phosphate?

disodium;hydride;2-[2-[hydroxy-[(2S)-3-octadecoxy-2-(tetradecanoylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-octadecoxy-2-(tetradecanoylamino)propyl] hydrogen phosphate has a molecular weight of 1428.00 g/mol, XLogP of 15.71, 78 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;hydride;2-[2-[hydroxy-[(2S)-3-octadecoxy-2-(tetradecanoylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-octadecoxy-2-(tetradecanoylamino)propyl] hydrogen phosphate is sourced from PubChem (CID 157131041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).