[3-[(Z)-nonadec-9-enoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C55H100NO7P — CID 165261320

About [3-[(Z)-nonadec-9-enoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(Z)-nonadec-9-enoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165261320) has the molecular formula C55H100NO7P and a molecular weight of 918.38 g/mol. Its IUPAC name is [3-[(Z)-nonadec-9-enoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(Z)-nonadec-9-enoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165261320
• Molecular Formula: C55H100NO7P
• Molecular Weight: 918.38 g/mol
• Exact Mass: 917.72
• IUPAC Name: [3-[(Z)-nonadec-9-enoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COCCCCCCCC/C=C\CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C55H100NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-55(57)63-54(53-62-64(58,59)61-51-49-56(3,4)5)52-60-50-47-45-43-41-39-37-35-33-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22-23,25-26,28-29,33,54H,6-7,9,11-13,15,17-19,21,24,27,30-32,34-53H2,1-5H3/b10-8-,16-14-,22-20-,26-25-,29-28-,33-23-
• InChIKey: NIOSXRLUKBNHBE-GDBVXYLSSA-N
• XLogP: 15.59
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 48
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.38
LogP ≤ 5	15.59
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 [3-[(Z)-nonadec-9-enoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(Z)-nonadec-9-enoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165261320) is [3-[(Z)-nonadec-9-enoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(Z)-nonadec-9-enoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(Z)-nonadec-9-enoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COCCCCCCCC/C=C\CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [3-[(Z)-nonadec-9-enoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is NIOSXRLUKBNHBE-GDBVXYLSSA-N. The full InChI is InChI=1S/C55H100NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-55(57)63-54(53-62-64(58,59)61-51-49-56(3,4)5)52-60-50-47-45-43-41-39-37-35-33-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22-23,25-26,28-29,33,54H,6-7,9,11-13,15,17-19,21,24,27,30-32,34-53H2,1-5H3/b10-8-,16-14-,22-20-,26-25-,29-28-,33-23-.

What are the key properties of [3-[(Z)-nonadec-9-enoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(Z)-nonadec-9-enoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 918.38 g/mol, XLogP of 15.59, 48 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-nonadec-9-enoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165261320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).