2-[hydroxy-[3-[(9Z,12Z)-nonadeca-9,12-dienoxy]-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C42H81NO7P+ — CID 165312696

About 2-[hydroxy-[3-[(9Z,12Z)-nonadeca-9,12-dienoxy]-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-[(9Z,12Z)-nonadeca-9,12-dienoxy]-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 165312696) has the molecular formula C42H81NO7P+ and a molecular weight of 743.08 g/mol. Its IUPAC name is 2-[hydroxy-[3-[(9Z,12Z)-nonadeca-9,12-dienoxy]-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[3-[(9Z,12Z)-nonadeca-9,12-dienoxy]-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165312696
• Molecular Formula: C42H81NO7P+
• Molecular Weight: 743.08 g/mol
• Exact Mass: 742.57
• IUPAC Name: 2-[hydroxy-[3-[(9Z,12Z)-nonadeca-9,12-dienoxy]-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCC/C=C\C/C=C\CCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C42H80NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h15-18,21-22,41H,6-14,19-20,23-40H2,1-5H3/p+1/b17-15-,18-16-,22-21-
• InChIKey: VYAJOMUXPXWPTC-HWDNNTMPSA-O
• XLogP: 11.83
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.08
LogP ≤ 5	11.83
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-[(9Z,12Z)-nonadeca-9,12-dienoxy]-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[3-[(9Z,12Z)-nonadeca-9,12-dienoxy]-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 165312696) is 2-[hydroxy-[3-[(9Z,12Z)-nonadeca-9,12-dienoxy]-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[3-[(9Z,12Z)-nonadeca-9,12-dienoxy]-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[3-[(9Z,12Z)-nonadeca-9,12-dienoxy]-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCC/C=C\C/C=C\CCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[3-[(9Z,12Z)-nonadeca-9,12-dienoxy]-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is VYAJOMUXPXWPTC-HWDNNTMPSA-O. The full InChI is InChI=1S/C42H80NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h15-18,21-22,41H,6-14,19-20,23-40H2,1-5H3/p+1/b17-15-,18-16-,22-21-.

What are the key properties of 2-[hydroxy-[3-[(9Z,12Z)-nonadeca-9,12-dienoxy]-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[3-[(9Z,12Z)-nonadeca-9,12-dienoxy]-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 743.08 g/mol, XLogP of 11.83, 38 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[3-[(9Z,12Z)-nonadeca-9,12-dienoxy]-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165312696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).