2-[hydroxy-[3-[(17Z,20Z)-octacosa-17,20-dienoxy]-2-pentanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C41H81NO7P+ — CID 165274615

About 2-[hydroxy-[3-[(17Z,20Z)-octacosa-17,20-dienoxy]-2-pentanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-[(17Z,20Z)-octacosa-17,20-dienoxy]-2-pentanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 165274615) has the molecular formula C41H81NO7P+ and a molecular weight of 731.07 g/mol. Its IUPAC name is 2-[hydroxy-[3-[(17Z,20Z)-octacosa-17,20-dienoxy]-2-pentanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[3-[(17Z,20Z)-octacosa-17,20-dienoxy]-2-pentanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165274615
• Molecular Formula: C41H81NO7P+
• Molecular Weight: 731.07 g/mol
• Exact Mass: 730.57
• IUPAC Name: 2-[hydroxy-[3-[(17Z,20Z)-octacosa-17,20-dienoxy]-2-pentanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC
• InChI: InChI=1S/C41H80NO7P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-36-46-38-40(49-41(43)34-9-7-2)39-48-50(44,45)47-37-35-42(3,4)5/h14-15,17-18,40H,6-13,16,19-39H2,1-5H3/p+1/b15-14-,18-17-
• InChIKey: PJSJEXLDWCGJBL-NFYLBXPESA-O
• XLogP: 11.66
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.07
LogP ≤ 5	11.66
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-[(17Z,20Z)-octacosa-17,20-dienoxy]-2-pentanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[3-[(17Z,20Z)-octacosa-17,20-dienoxy]-2-pentanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 165274615) is 2-[hydroxy-[3-[(17Z,20Z)-octacosa-17,20-dienoxy]-2-pentanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[3-[(17Z,20Z)-octacosa-17,20-dienoxy]-2-pentanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[3-[(17Z,20Z)-octacosa-17,20-dienoxy]-2-pentanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC.

What is the InChIKey of 2-[hydroxy-[3-[(17Z,20Z)-octacosa-17,20-dienoxy]-2-pentanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is PJSJEXLDWCGJBL-NFYLBXPESA-O. The full InChI is InChI=1S/C41H80NO7P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-36-46-38-40(49-41(43)34-9-7-2)39-48-50(44,45)47-37-35-42(3,4)5/h14-15,17-18,40H,6-13,16,19-39H2,1-5H3/p+1/b15-14-,18-17-.

What are the key properties of 2-[hydroxy-[3-[(17Z,20Z)-octacosa-17,20-dienoxy]-2-pentanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[3-[(17Z,20Z)-octacosa-17,20-dienoxy]-2-pentanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 731.07 g/mol, XLogP of 11.66, 38 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[3-[(17Z,20Z)-octacosa-17,20-dienoxy]-2-pentanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165274615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).