1,3-bis(octadecanoylamino)propan-2-yl 2-[2-[2-[2-[2-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate

C52H106N2O15P2 — CID 87267769

About 1,3-bis(octadecanoylamino)propan-2-yl 2-[2-[2-[2-[2-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate

1,3-bis(octadecanoylamino)propan-2-yl 2-[2-[2-[2-[2-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate (PubChem CID 87267769) has the molecular formula C52H106N2O15P2 and a molecular weight of 1061.37 g/mol. Its IUPAC name is 1,3-bis(octadecanoylamino)propan-2-yl 2-[2-[2-[2-[2-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate.

Molecular Properties

• Compound Name: 1,3-bis(octadecanoylamino)propan-2-yl 2-[2-[2-[2-[2-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate
• PubChem CID: 87267769
• Molecular Formula: C52H106N2O15P2
• Molecular Weight: 1061.37 g/mol
• Exact Mass: 1060.71
• IUPAC Name: 1,3-bis(octadecanoylamino)propan-2-yl 2-[2-[2-[2-[2-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)NCC(CNC(=O)CCCCCCCCCCCCCCCCC)OP(=O)(O)OCCOCCOCCOCCOCCOCCOP(=O)(O)OC
• InChI: InChI=1S/C52H106N2O15P2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-51(55)53-48-50(49-54-52(56)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)69-71(59,60)68-47-45-66-43-41-64-39-37-62-36-38-63-40-42-65-44-46-67-70(57,58)61-3/h50H,4-49H2,1-3H3,(H,53,55)(H,54,56)(H,57,58)(H,59,60)
• InChIKey: LJVJILYNKDXLER-UHFFFAOYSA-N
• XLogP: 12.09
• TPSA: 215.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 59
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.37
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 1,3-bis(octadecanoylamino)propan-2-yl 2-[2-[2-[2-[2-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate?

The IUPAC name of 1,3-bis(octadecanoylamino)propan-2-yl 2-[2-[2-[2-[2-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate (CID 87267769) is 1,3-bis(octadecanoylamino)propan-2-yl 2-[2-[2-[2-[2-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate.

What is the SMILES notation for 1,3-bis(octadecanoylamino)propan-2-yl 2-[2-[2-[2-[2-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate?

The canonical SMILES for 1,3-bis(octadecanoylamino)propan-2-yl 2-[2-[2-[2-[2-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate is CCCCCCCCCCCCCCCCCC(=O)NCC(CNC(=O)CCCCCCCCCCCCCCCCC)OP(=O)(O)OCCOCCOCCOCCOCCOCCOP(=O)(O)OC.

What is the InChIKey of 1,3-bis(octadecanoylamino)propan-2-yl 2-[2-[2-[2-[2-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate?

The InChIKey is LJVJILYNKDXLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H106N2O15P2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-51(55)53-48-50(49-54-52(56)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)69-71(59,60)68-47-45-66-43-41-64-39-37-62-36-38-63-40-42-65-44-46-67-70(57,58)61-3/h50H,4-49H2,1-3H3,(H,53,55)(H,54,56)(H,57,58)(H,59,60).

What are the key properties of 1,3-bis(octadecanoylamino)propan-2-yl 2-[2-[2-[2-[2-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate?

1,3-bis(octadecanoylamino)propan-2-yl 2-[2-[2-[2-[2-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate has a molecular weight of 1061.37 g/mol, XLogP of 12.09, 59 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis(octadecanoylamino)propan-2-yl 2-[2-[2-[2-[2-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate is sourced from PubChem (CID 87267769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).