[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C48H88NO7P — CID 138184423

About [3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138184423) has the molecular formula C48H88NO7P and a molecular weight of 822.21 g/mol. Its IUPAC name is [3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138184423
• Molecular Formula: C48H88NO7P
• Molecular Weight: 822.21 g/mol
• Exact Mass: 821.63
• IUPAC Name: [3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C48H88NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-43-53-45-47(46-55-57(51,52)54-44-42-49(3,4)5)56-48(50)41-39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,28,30,47H,6-7,9,11-13,15,17-19,21,23,26-27,29,31-46H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,30-28-
• InChIKey: JEWXODLCVKMVCU-IYXHGJDYSA-N
• XLogP: 13.09
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 42
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.21
LogP ≤ 5	13.09
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-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138184423) is [3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is JEWXODLCVKMVCU-IYXHGJDYSA-N. The full InChI is InChI=1S/C48H88NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-43-53-45-47(46-55-57(51,52)54-44-42-49(3,4)5)56-48(50)41-39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,28,30,47H,6-7,9,11-13,15,17-19,21,23,26-27,29,31-46H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,30-28-.

What are the key properties of [3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 822.21 g/mol, XLogP of 13.09, 42 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138184423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).