[(2R)-4,5-di(octadec-9-enoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate

C44H84NO8P — CID 173046039

About [(2R)-4,5-di(octadec-9-enoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate

[(2R)-4,5-di(octadec-9-enoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate (PubChem CID 173046039) has the molecular formula C44H84NO8P and a molecular weight of 786.13 g/mol. Its IUPAC name is [(2R)-4,5-di(octadec-9-enoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R)-4,5-di(octadec-9-enoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate
• PubChem CID: 173046039
• Molecular Formula: C44H84NO8P
• Molecular Weight: 786.13 g/mol
• Exact Mass: 785.59
• IUPAC Name: [(2R)-4,5-di(octadec-9-enoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate
• SMILES: CCCCCCCCC=CCCCCCCCC(=O)OCC(C[C@H](COP(=O)([O-])O)[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
• InChI: InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)51-40-42(38-41(45(3,4)5)39-52-54(48,49)50)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,41-42H,6-19,24-40H2,1-5H3,(H-,48,49,50)/t41-,42?/m1/s1
• InChIKey: UNDHHFHXNUYKEI-HRCVVWNVSA-N
• XLogP: 11.46
• TPSA: 122.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.13
LogP ≤ 5	11.46
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 [(2R)-4,5-di(octadec-9-enoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate?

The IUPAC name of [(2R)-4,5-di(octadec-9-enoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate (CID 173046039) is [(2R)-4,5-di(octadec-9-enoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate.

What is the SMILES notation for [(2R)-4,5-di(octadec-9-enoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate?

The canonical SMILES for [(2R)-4,5-di(octadec-9-enoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate is CCCCCCCCC=CCCCCCCCC(=O)OCC(C[C@H](COP(=O)([O-])O)[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC.

What is the InChIKey of [(2R)-4,5-di(octadec-9-enoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate?

The InChIKey is UNDHHFHXNUYKEI-HRCVVWNVSA-N. The full InChI is InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)51-40-42(38-41(45(3,4)5)39-52-54(48,49)50)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,41-42H,6-19,24-40H2,1-5H3,(H-,48,49,50)/t41-,42?/m1/s1.

What are the key properties of [(2R)-4,5-di(octadec-9-enoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate?

[(2R)-4,5-di(octadec-9-enoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate has a molecular weight of 786.13 g/mol, XLogP of 11.46, 39 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4,5-di(octadec-9-enoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate is sourced from PubChem (CID 173046039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).