[2-nonadecanoyloxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C55H106NO7P — CID 165299343

About [2-nonadecanoyloxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-nonadecanoyloxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165299343) has the molecular formula C55H106NO7P and a molecular weight of 924.43 g/mol. Its IUPAC name is [2-nonadecanoyloxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-nonadecanoyloxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165299343
• Molecular Formula: C55H106NO7P
• Molecular Weight: 924.43 g/mol
• Exact Mass: 923.77
• IUPAC Name: [2-nonadecanoyloxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H106NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-50-60-52-54(53-62-64(58,59)61-51-49-56(3,4)5)63-55(57)48-46-44-42-40-38-36-34-23-21-19-17-15-13-11-9-7-2/h18,20,24-25,27-28,54H,6-17,19,21-23,26,29-53H2,1-5H3/b20-18-,25-24-,28-27-
• InChIKey: TWVYIICFKIIVMP-DKOQEQRJSA-N
• XLogP: 16.26
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 51
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.43
LogP ≤ 5	16.26
H-Bond Donors ≤ 5	0
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-nonadecanoyloxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-nonadecanoyloxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165299343) is [2-nonadecanoyloxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-nonadecanoyloxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-nonadecanoyloxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-nonadecanoyloxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is TWVYIICFKIIVMP-DKOQEQRJSA-N. The full InChI is InChI=1S/C55H106NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-50-60-52-54(53-62-64(58,59)61-51-49-56(3,4)5)63-55(57)48-46-44-42-40-38-36-34-23-21-19-17-15-13-11-9-7-2/h18,20,24-25,27-28,54H,6-17,19,21-23,26,29-53H2,1-5H3/b20-18-,25-24-,28-27-.

What are the key properties of [2-nonadecanoyloxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-nonadecanoyloxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 924.43 g/mol, XLogP of 16.26, 51 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-nonadecanoyloxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165299343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).