2-[[2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(Z)-tridec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C47H89NO7P+ — CID 165259367

About 2-[[2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(Z)-tridec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(Z)-tridec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 165259367) has the molecular formula C47H89NO7P+ and a molecular weight of 811.20 g/mol. Its IUPAC name is 2-[[2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(Z)-tridec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(Z)-tridec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165259367
• Molecular Formula: C47H89NO7P+
• Molecular Weight: 811.20 g/mol
• Exact Mass: 810.64
• IUPAC Name: 2-[[2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(Z)-tridec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCC/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C47H88NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48(3,4)5)44-52-42-39-37-35-33-31-17-15-13-11-9-7-2/h11,13,18-19,21-22,24-25,46H,6-10,12,14-17,20,23,26-45H2,1-5H3/p+1/b13-11-,19-18-,22-21-,25-24-
• InChIKey: NAXJFYLEOCRSFZ-WLPMWLLESA-O
• XLogP: 13.55
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.20
LogP ≤ 5	13.55
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-[[2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(Z)-tridec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(Z)-tridec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 165259367) is 2-[[2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(Z)-tridec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(Z)-tridec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(Z)-tridec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCC/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC.

What is the InChIKey of 2-[[2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(Z)-tridec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is NAXJFYLEOCRSFZ-WLPMWLLESA-O. The full InChI is InChI=1S/C47H88NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48(3,4)5)44-52-42-39-37-35-33-31-17-15-13-11-9-7-2/h11,13,18-19,21-22,24-25,46H,6-10,12,14-17,20,23,26-45H2,1-5H3/p+1/b13-11-,19-18-,22-21-,25-24-.

What are the key properties of 2-[[2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(Z)-tridec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(Z)-tridec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 811.20 g/mol, XLogP of 13.55, 42 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(Z)-tridec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165259367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).