[3-hexadecoxy-2-[(Z)-octadec-4-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C42H84NO7P — CID 134743552

About [3-hexadecoxy-2-[(Z)-octadec-4-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-hexadecoxy-2-[(Z)-octadec-4-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134743552) has the molecular formula C42H84NO7P and a molecular weight of 746.11 g/mol. Its IUPAC name is [3-hexadecoxy-2-[(Z)-octadec-4-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-hexadecoxy-2-[(Z)-octadec-4-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134743552
• Molecular Formula: C42H84NO7P
• Molecular Weight: 746.11 g/mol
• Exact Mass: 745.60
• IUPAC Name: [3-hexadecoxy-2-[(Z)-octadec-4-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCCCC/C=C\CCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h29,31,41H,6-28,30,32-40H2,1-5H3/b31-29-
• InChIKey: KFLBTRVMABAQOU-YCNYHXFESA-N
• XLogP: 11.64
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.11
LogP ≤ 5	11.64
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-hexadecoxy-2-[(Z)-octadec-4-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-hexadecoxy-2-[(Z)-octadec-4-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134743552) is [3-hexadecoxy-2-[(Z)-octadec-4-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-hexadecoxy-2-[(Z)-octadec-4-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-hexadecoxy-2-[(Z)-octadec-4-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCC/C=C\CCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [3-hexadecoxy-2-[(Z)-octadec-4-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is KFLBTRVMABAQOU-YCNYHXFESA-N. The full InChI is InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h29,31,41H,6-28,30,32-40H2,1-5H3/b31-29-.

What are the key properties of [3-hexadecoxy-2-[(Z)-octadec-4-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-hexadecoxy-2-[(Z)-octadec-4-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 746.11 g/mol, XLogP of 11.64, 40 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hexadecoxy-2-[(Z)-octadec-4-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134743552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).