[2-(12-methoxydodecanoyloxy)-3-[32-[2-(12-methoxydodecanoyloxy)-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-32-oxodotriacontanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C74H146N2O18P2 — CID 85212714

About [2-(12-methoxydodecanoyloxy)-3-[32-[2-(12-methoxydodecanoyloxy)-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-32-oxodotriacontanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-(12-methoxydodecanoyloxy)-3-[32-[2-(12-methoxydodecanoyloxy)-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-32-oxodotriacontanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 85212714) has the molecular formula C74H146N2O18P2 and a molecular weight of 1413.93 g/mol. Its IUPAC name is [2-(12-methoxydodecanoyloxy)-3-[32-[2-(12-methoxydodecanoyloxy)-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-32-oxodotriacontanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-(12-methoxydodecanoyloxy)-3-[32-[2-(12-methoxydodecanoyloxy)-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-32-oxodotriacontanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 85212714
• Molecular Formula: C74H146N2O18P2
• Molecular Weight: 1413.93 g/mol
• Exact Mass: 1413.00
• IUPAC Name: [2-(12-methoxydodecanoyloxy)-3-[32-[2-(12-methoxydodecanoyloxy)-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-32-oxodotriacontanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: COCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCOC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C74H146N2O18P2/c1-75(2,3)59-63-89-95(81,82)91-67-69(93-73(79)57-51-45-39-33-29-35-41-47-53-61-85-7)65-87-71(77)55-49-43-37-31-27-25-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-26-28-32-38-44-50-56-72(78)88-66-70(68-92-96(83,84)90-64-60-76(4,5)6)94-74(80)58-52-46-40-34-30-36-42-48-54-62-86-8/h69-70H,9-68H2,1-8H3
• InChIKey: BWUWRZUBIZJBOQ-UHFFFAOYSA-N
• XLogP: 17.11
• TPSA: 240.84 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 75
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1413.93
LogP ≤ 5	17.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(12-methoxydodecanoyloxy)-3-[32-[2-(12-methoxydodecanoyloxy)-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-32-oxodotriacontanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-(12-methoxydodecanoyloxy)-3-[32-[2-(12-methoxydodecanoyloxy)-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-32-oxodotriacontanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 85212714) is [2-(12-methoxydodecanoyloxy)-3-[32-[2-(12-methoxydodecanoyloxy)-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-32-oxodotriacontanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-(12-methoxydodecanoyloxy)-3-[32-[2-(12-methoxydodecanoyloxy)-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-32-oxodotriacontanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-(12-methoxydodecanoyloxy)-3-[32-[2-(12-methoxydodecanoyloxy)-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-32-oxodotriacontanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is COCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCOC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-(12-methoxydodecanoyloxy)-3-[32-[2-(12-methoxydodecanoyloxy)-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-32-oxodotriacontanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is BWUWRZUBIZJBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H146N2O18P2/c1-75(2,3)59-63-89-95(81,82)91-67-69(93-73(79)57-51-45-39-33-29-35-41-47-53-61-85-7)65-87-71(77)55-49-43-37-31-27-25-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-26-28-32-38-44-50-56-72(78)88-66-70(68-92-96(83,84)90-64-60-76(4,5)6)94-74(80)58-52-46-40-34-30-36-42-48-54-62-86-8/h69-70H,9-68H2,1-8H3.

What are the key properties of [2-(12-methoxydodecanoyloxy)-3-[32-[2-(12-methoxydodecanoyloxy)-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-32-oxodotriacontanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-(12-methoxydodecanoyloxy)-3-[32-[2-(12-methoxydodecanoyloxy)-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-32-oxodotriacontanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1413.93 g/mol, XLogP of 17.11, 75 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(12-methoxydodecanoyloxy)-3-[32-[2-(12-methoxydodecanoyloxy)-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-32-oxodotriacontanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 85212714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).