2-[[(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C42H83NO7P+ — CID 134744321

About 2-[[(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134744321) has the molecular formula C42H83NO7P+ and a molecular weight of 745.10 g/mol. Its IUPAC name is 2-[[(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134744321
• Molecular Formula: C42H83NO7P+
• Molecular Weight: 745.10 g/mol
• Exact Mass: 744.59
• IUPAC Name: 2-[[(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCC/C=C/CCCCCCCC(=O)O[C@H](CO/C=C/CCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h17,19,34,37,41H,6-16,18,20-33,35-36,38-40H2,1-5H3/p+1/b19-17+,37-34+/t41-/m1/s1
• InChIKey: KMNVIRCHUMQGHD-LWBRINFHSA-O
• XLogP: 12.40
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.10
LogP ≤ 5	12.40
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)-2-[(E)-hexadec-9-enoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134744321) is 2-[[(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCC/C=C/CCCCCCCC(=O)O[C@H](CO/C=C/CCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is KMNVIRCHUMQGHD-LWBRINFHSA-O. The full InChI is InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h17,19,34,37,41H,6-16,18,20-33,35-36,38-40H2,1-5H3/p+1/b19-17+,37-34+/t41-/m1/s1.

What are the key properties of 2-[[(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 745.10 g/mol, XLogP of 12.40, 39 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134744321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).