2-[[(2S)-2-decanoyloxy-3-[(E)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C38H77NO7P+ — CID 134751881

About 2-[[(2S)-2-decanoyloxy-3-[(E)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2S)-2-decanoyloxy-3-[(E)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134751881) has the molecular formula C38H77NO7P+ and a molecular weight of 691.01 g/mol. Its IUPAC name is 2-[[(2S)-2-decanoyloxy-3-[(E)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2S)-2-decanoyloxy-3-[(E)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134751881
• Molecular Formula: C38H77NO7P+
• Molecular Weight: 691.01 g/mol
• Exact Mass: 690.54
• IUPAC Name: 2-[[(2S)-2-decanoyloxy-3-[(E)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCCCCCCCC/C=C/OC[C@@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
• InChI: InChI=1S/C38H76NO7P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-26-28-30-33-43-35-37(36-45-47(41,42)44-34-32-39(3,4)5)46-38(40)31-29-27-25-13-11-9-7-2/h30,33,37H,6-29,31-32,34-36H2,1-5H3/p+1/b33-30+/t37-/m0/s1
• InChIKey: NDIZSRCZZAQYFB-PELNLPBMSA-O
• XLogP: 11.06
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.01
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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-[[(2S)-2-decanoyloxy-3-[(E)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2S)-2-decanoyloxy-3-[(E)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134751881) is 2-[[(2S)-2-decanoyloxy-3-[(E)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2S)-2-decanoyloxy-3-[(E)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2S)-2-decanoyloxy-3-[(E)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCC/C=C/OC[C@@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC.

What is the InChIKey of 2-[[(2S)-2-decanoyloxy-3-[(E)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is NDIZSRCZZAQYFB-PELNLPBMSA-O. The full InChI is InChI=1S/C38H76NO7P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-26-28-30-33-43-35-37(36-45-47(41,42)44-34-32-39(3,4)5)46-38(40)31-29-27-25-13-11-9-7-2/h30,33,37H,6-29,31-32,34-36H2,1-5H3/p+1/b33-30+/t37-/m0/s1.

What are the key properties of 2-[[(2S)-2-decanoyloxy-3-[(E)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2S)-2-decanoyloxy-3-[(E)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 691.01 g/mol, XLogP of 11.06, 36 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-decanoyloxy-3-[(E)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134751881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).