2-[methoxy-[16-[methoxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyhexadecoxy]phosphoryl]oxyethyl-trimethylazanium

C28H64N2O8P2+2 — CID 121392301

About 2-[methoxy-[16-[methoxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyhexadecoxy]phosphoryl]oxyethyl-trimethylazanium

2-[methoxy-[16-[methoxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyhexadecoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 121392301) has the molecular formula C28H64N2O8P2+2 and a molecular weight of 618.77 g/mol. Its IUPAC name is 2-[methoxy-[16-[methoxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyhexadecoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[methoxy-[16-[methoxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyhexadecoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 121392301
• Molecular Formula: C28H64N2O8P2+2
• Molecular Weight: 618.77 g/mol
• Exact Mass: 618.41
• IUPAC Name: 2-[methoxy-[16-[methoxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyhexadecoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: COP(=O)(OCCCCCCCCCCCCCCCCOP(=O)(OC)OCC[N+](C)(C)C)OCC[N+](C)(C)C
• InChI: InChI=1S/C28H64N2O8P2/c1-29(2,3)23-27-37-39(31,33-7)35-25-21-19-17-15-13-11-9-10-12-14-16-18-20-22-26-36-40(32,34-8)38-28-24-30(4,5)6/h9-28H2,1-8H3/q+2
• InChIKey: FOUFOOQBPJMVKQ-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 29
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.77
LogP ≤ 5	7.44
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[methoxy-[16-[methoxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyhexadecoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[methoxy-[16-[methoxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyhexadecoxy]phosphoryl]oxyethyl-trimethylazanium (CID 121392301) is 2-[methoxy-[16-[methoxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyhexadecoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[methoxy-[16-[methoxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyhexadecoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[methoxy-[16-[methoxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyhexadecoxy]phosphoryl]oxyethyl-trimethylazanium is COP(=O)(OCCCCCCCCCCCCCCCCOP(=O)(OC)OCC[N+](C)(C)C)OCC[N+](C)(C)C.

What is the InChIKey of 2-[methoxy-[16-[methoxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyhexadecoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is FOUFOOQBPJMVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H64N2O8P2/c1-29(2,3)23-27-37-39(31,33-7)35-25-21-19-17-15-13-11-9-10-12-14-16-18-20-22-26-36-40(32,34-8)38-28-24-30(4,5)6/h9-28H2,1-8H3/q+2.

What are the key properties of 2-[methoxy-[16-[methoxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyhexadecoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[methoxy-[16-[methoxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyhexadecoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 618.77 g/mol, XLogP of 7.44, 29 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[methoxy-[16-[methoxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyhexadecoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 121392301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).