2-[hydroxy-[3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C54H95NO7P+ — CID 165291443

About 2-[hydroxy-[3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 165291443) has the molecular formula C54H95NO7P+ and a molecular weight of 901.33 g/mol. Its IUPAC name is 2-[hydroxy-[3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165291443
• Molecular Formula: C54H95NO7P+
• Molecular Weight: 901.33 g/mol
• Exact Mass: 900.68
• IUPAC Name: 2-[hydroxy-[3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C54H94NO7P/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/h9,11,15,17-18,20-21,23-24,26-27,33,37,39,43,45,53H,6-8,10,12-14,16,19,22,25,28-32,34-36,38,40-42,44,46-52H2,1-5H3/p+1/b11-9-,17-15-,20-18-,24-23-,27-26-,33-21-,39-37-,45-43-
• InChIKey: RXTAGNHKSPXFRW-SXYKRUDUSA-O
• XLogP: 15.39
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.33
LogP ≤ 5	15.39
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-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 165291443) is 2-[hydroxy-[3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is RXTAGNHKSPXFRW-SXYKRUDUSA-O. The full InChI is InChI=1S/C54H94NO7P/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/h9,11,15,17-18,20-21,23-24,26-27,33,37,39,43,45,53H,6-8,10,12-14,16,19,22,25,28-32,34-36,38,40-42,44,46-52H2,1-5H3/p+1/b11-9-,17-15-,20-18-,24-23-,27-26-,33-21-,39-37-,45-43-.

What are the key properties of 2-[hydroxy-[3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 901.33 g/mol, XLogP of 15.39, 45 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165291443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).