2-[hydroxy-[3-[(Z)-nonadec-9-enoyl]oxy-2-[(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C61H115NO8P+ — CID 164510393

About 2-[hydroxy-[3-[(Z)-nonadec-9-enoyl]oxy-2-[(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-[(Z)-nonadec-9-enoyl]oxy-2-[(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 164510393) has the molecular formula C61H115NO8P+ and a molecular weight of 1021.56 g/mol. Its IUPAC name is 2-[hydroxy-[3-[(Z)-nonadec-9-enoyl]oxy-2-[(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[3-[(Z)-nonadec-9-enoyl]oxy-2-[(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164510393
• Molecular Formula: C61H115NO8P+
• Molecular Weight: 1021.56 g/mol
• Exact Mass: 1020.84
• IUPAC Name: 2-[hydroxy-[3-[(Z)-nonadec-9-enoyl]oxy-2-[(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C61H114NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-61(64)70-59(58-69-71(65,66)68-56-55-62(3,4)5)57-67-60(63)53-51-49-47-45-43-41-39-23-21-19-17-15-13-11-9-7-2/h18,20,23-25,27-28,39,59H,6-17,19,21-22,26,29-38,40-58H2,1-5H3/p+1/b20-18-,25-24-,28-27-,39-23-
• InChIKey: ZZPMHFJGFIOTAC-HTOLHRDYSA-O
• XLogP: 18.54
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 55
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.56
LogP ≤ 5	18.54
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-[hydroxy-[3-[(Z)-nonadec-9-enoyl]oxy-2-[(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[3-[(Z)-nonadec-9-enoyl]oxy-2-[(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 164510393) is 2-[hydroxy-[3-[(Z)-nonadec-9-enoyl]oxy-2-[(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[3-[(Z)-nonadec-9-enoyl]oxy-2-[(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[3-[(Z)-nonadec-9-enoyl]oxy-2-[(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[3-[(Z)-nonadec-9-enoyl]oxy-2-[(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZZPMHFJGFIOTAC-HTOLHRDYSA-O. The full InChI is InChI=1S/C61H114NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-61(64)70-59(58-69-71(65,66)68-56-55-62(3,4)5)57-67-60(63)53-51-49-47-45-43-41-39-23-21-19-17-15-13-11-9-7-2/h18,20,23-25,27-28,39,59H,6-17,19,21-22,26,29-38,40-58H2,1-5H3/p+1/b20-18-,25-24-,28-27-,39-23-.

What are the key properties of 2-[hydroxy-[3-[(Z)-nonadec-9-enoyl]oxy-2-[(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[3-[(Z)-nonadec-9-enoyl]oxy-2-[(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1021.56 g/mol, XLogP of 18.54, 55 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[3-[(Z)-nonadec-9-enoyl]oxy-2-[(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164510393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).