sodium;2,3-di(octadecanoyloxy)propyl 2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]ethyl phosphate;methane

C55H101N3NaO14P — CID 172875264

About sodium;2,3-di(octadecanoyloxy)propyl 2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]ethyl phosphate;methane

sodium;2,3-di(octadecanoyloxy)propyl 2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]ethyl phosphate;methane (PubChem CID 172875264) has the molecular formula C55H101N3NaO14P and a molecular weight of 1082.38 g/mol. Its IUPAC name is sodium;2,3-di(octadecanoyloxy)propyl 2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]ethyl phosphate;methane.

Molecular Properties

• Compound Name: sodium;2,3-di(octadecanoyloxy)propyl 2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]ethyl phosphate;methane
• PubChem CID: 172875264
• Molecular Formula: C55H101N3NaO14P
• Molecular Weight: 1082.38 g/mol
• Exact Mass: 1081.69
• IUPAC Name: sodium;2,3-di(octadecanoyloxy)propyl 2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]ethyl phosphate;methane
• SMILES: C.CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)OC(=O)CCCCCCCCCCCCCCCCC.[Na+]
• InChI: InChI=1S/C54H98N3O14P.CH4.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-53(62)68-45-48(71-54(63)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)46-70-72(64,65)69-42-39-56-50(59)47-67-44-43-66-41-38-55-49(58)37-40-57-51(60)35-36-52(57)61;;/h35-36,48H,3-34,37-47H2,1-2H3,(H,55,58)(H,56,59)(H,64,65);1H4;/q;;+1/p-1
• InChIKey: JIZDNZKGJGHIKZ-UHFFFAOYSA-M
• XLogP: 7.69
• TPSA: 225.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 53
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.38
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;2,3-di(octadecanoyloxy)propyl 2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]ethyl phosphate;methane?

The IUPAC name of sodium;2,3-di(octadecanoyloxy)propyl 2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]ethyl phosphate;methane (CID 172875264) is sodium;2,3-di(octadecanoyloxy)propyl 2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]ethyl phosphate;methane.

What is the SMILES notation for sodium;2,3-di(octadecanoyloxy)propyl 2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]ethyl phosphate;methane?

The canonical SMILES for sodium;2,3-di(octadecanoyloxy)propyl 2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]ethyl phosphate;methane is C.CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)OC(=O)CCCCCCCCCCCCCCCCC.[Na+].

What is the InChIKey of sodium;2,3-di(octadecanoyloxy)propyl 2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]ethyl phosphate;methane?

The InChIKey is JIZDNZKGJGHIKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C54H98N3O14P.CH4.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-53(62)68-45-48(71-54(63)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)46-70-72(64,65)69-42-39-56-50(59)47-67-44-43-66-41-38-55-49(58)37-40-57-51(60)35-36-52(57)61;;/h35-36,48H,3-34,37-47H2,1-2H3,(H,55,58)(H,56,59)(H,64,65);1H4;/q;;+1/p-1.

What are the key properties of sodium;2,3-di(octadecanoyloxy)propyl 2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]ethyl phosphate;methane?

sodium;2,3-di(octadecanoyloxy)propyl 2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]ethyl phosphate;methane has a molecular weight of 1082.38 g/mol, XLogP of 7.69, 53 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2,3-di(octadecanoyloxy)propyl 2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]ethyl phosphate;methane is sourced from PubChem (CID 172875264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).