2-[[3-henicosanoyloxy-2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C55H103NO8P+ — CID 138244197

About 2-[[3-henicosanoyloxy-2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-henicosanoyloxy-2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138244197) has the molecular formula C55H103NO8P+ and a molecular weight of 937.40 g/mol. Its IUPAC name is 2-[[3-henicosanoyloxy-2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-henicosanoyloxy-2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138244197
• Molecular Formula: C55H103NO8P+
• Molecular Weight: 937.40 g/mol
• Exact Mass: 936.74
• IUPAC Name: 2-[[3-henicosanoyloxy-2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C55H102NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-32-34-36-38-40-42-44-46-48-55(58)64-53(52-63-65(59,60)62-50-49-56(3,4)5)51-61-54(57)47-45-43-41-39-37-35-33-31-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26-27,53H,6-7,9,11-13,15,17-19,21,23-25,28-52H2,1-5H3/p+1/b10-8-,16-14-,22-20-,27-26-
• InChIKey: QIORHWDQHSOEFO-FRXQITOYSA-O
• XLogP: 16.20
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 49
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.40
LogP ≤ 5	16.20
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-[[3-henicosanoyloxy-2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[3-henicosanoyloxy-2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138244197) is 2-[[3-henicosanoyloxy-2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[3-henicosanoyloxy-2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[3-henicosanoyloxy-2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[3-henicosanoyloxy-2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is QIORHWDQHSOEFO-FRXQITOYSA-O. The full InChI is InChI=1S/C55H102NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-32-34-36-38-40-42-44-46-48-55(58)64-53(52-63-65(59,60)62-50-49-56(3,4)5)51-61-54(57)47-45-43-41-39-37-35-33-31-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26-27,53H,6-7,9,11-13,15,17-19,21,23-25,28-52H2,1-5H3/p+1/b10-8-,16-14-,22-20-,27-26-.

What are the key properties of 2-[[3-henicosanoyloxy-2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[3-henicosanoyloxy-2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 937.40 g/mol, XLogP of 16.20, 49 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-henicosanoyloxy-2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138244197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).