2-[hydroxy-[(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C41H75NO8P+ — CID 52922888

About 2-[hydroxy-[(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 52922888) has the molecular formula C41H75NO8P+ and a molecular weight of 741.02 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 52922888
• Molecular Formula: C41H75NO8P+
• Molecular Weight: 741.02 g/mol
• Exact Mass: 740.52
• IUPAC Name: 2-[hydroxy-[(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C41H74NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3,4)5)50-41(44)34-32-30-28-26-23-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,24-25,39H,6-7,9,11-13,15,17-19,22-23,26-38H2,1-5H3/p+1/b10-8-,16-14-,21-20-,25-24-/t39-/m1/s1
• InChIKey: GEVCEBBGQDFGAB-XCDIZZMZSA-O
• XLogP: 10.74
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.02
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[hydroxy-[(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 52922888) is 2-[hydroxy-[(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is GEVCEBBGQDFGAB-XCDIZZMZSA-O. The full InChI is InChI=1S/C41H74NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3,4)5)50-41(44)34-32-30-28-26-23-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,24-25,39H,6-7,9,11-13,15,17-19,22-23,26-38H2,1-5H3/p+1/b10-8-,16-14-,21-20-,25-24-/t39-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 741.02 g/mol, XLogP of 10.74, 35 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 52922888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).