2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C42H79NO7P+ — CID 134777505

About 2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134777505) has the molecular formula C42H79NO7P+ and a molecular weight of 741.07 g/mol. Its IUPAC name is 2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134777505
• Molecular Formula: C42H79NO7P+
• Molecular Weight: 741.07 g/mol
• Exact Mass: 740.56
• IUPAC Name: 2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O[C@H](CO/C=C/CCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C42H78NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,34,37,41H,6-7,9,11-13,15,17-19,21,23-33,35-36,38-40H2,1-5H3/p+1/b10-8+,16-14+,22-20+,37-34+/t41-/m1/s1
• InChIKey: WXQJKOUXCWEMOK-FMBLQFPZSA-O
• XLogP: 11.95
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.07
LogP ≤ 5	11.95
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': 'isolated_alkene', '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-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134777505) is 2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O[C@H](CO/C=C/CCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is WXQJKOUXCWEMOK-FMBLQFPZSA-O. The full InChI is InChI=1S/C42H78NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,34,37,41H,6-7,9,11-13,15,17-19,21,23-33,35-36,38-40H2,1-5H3/p+1/b10-8+,16-14+,22-20+,37-34+/t41-/m1/s1.

What are the key properties of 2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 741.07 g/mol, XLogP of 11.95, 37 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134777505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).