2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C54H93NO7P+ — CID 165205085

About 2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 165205085) has the molecular formula C54H93NO7P+ and a molecular weight of 899.31 g/mol. Its IUPAC name is 2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165205085
• Molecular Formula: C54H93NO7P+
• Molecular Weight: 899.31 g/mol
• Exact Mass: 898.67
• IUPAC Name: 2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C54H92NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-49-59-51-53(52-61-63(57,58)60-50-48-55(3,4)5)62-54(56)47-45-43-41-39-37-35-33-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-22,24-25,27-28,33,37,39,53H,6-7,12-13,18-19,23,26,29-32,34-36,38,40-52H2,1-5H3/p+1/b10-8-,11-9-,16-14-,17-15-,22-20-,25-24-,28-27-,33-21-,39-37-
• InChIKey: DSZXLLKWOBWOTO-UYTRKGOQSA-O
• XLogP: 15.16
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.31
LogP ≤ 5	15.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 165205085) is 2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of 2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is DSZXLLKWOBWOTO-UYTRKGOQSA-O. The full InChI is InChI=1S/C54H92NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-49-59-51-53(52-61-63(57,58)60-50-48-55(3,4)5)62-54(56)47-45-43-41-39-37-35-33-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-22,24-25,27-28,33,37,39,53H,6-7,12-13,18-19,23,26,29-32,34-36,38,40-52H2,1-5H3/p+1/b10-8-,11-9-,16-14-,17-15-,22-20-,25-24-,28-27-,33-21-,39-37-.

What are the key properties of 2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 899.31 g/mol, XLogP of 15.16, 44 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165205085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).