[3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C47H82NO7P — CID 165306383

About [3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165306383) has the molecular formula C47H82NO7P and a molecular weight of 804.15 g/mol. Its IUPAC name is [3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165306383
• Molecular Formula: C47H82NO7P
• Molecular Weight: 804.15 g/mol
• Exact Mass: 803.58
• IUPAC Name: [3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/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)CCCCCCCCCC
• InChI: InChI=1S/C47H82NO7P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-42-52-44-46(45-54-56(50,51)53-43-41-48(3,4)5)55-47(49)40-38-36-34-15-13-11-9-7-2/h8,10,14,16,18-19,21-22,24-25,27-28,30-31,46H,6-7,9,11-13,15,17,20,23,26,29,32-45H2,1-5H3/b10-8-,16-14-,19-18-,22-21-,25-24-,28-27-,31-30-
• InChIKey: UYRWCOPLHMDNBI-BOTVMSBBSA-N
• XLogP: 12.25
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.15
LogP ≤ 5	12.25
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,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165306383) is [3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/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)CCCCCCCCCC.

What is the InChIKey of [3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is UYRWCOPLHMDNBI-BOTVMSBBSA-N. The full InChI is InChI=1S/C47H82NO7P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-42-52-44-46(45-54-56(50,51)53-43-41-48(3,4)5)55-47(49)40-38-36-34-15-13-11-9-7-2/h8,10,14,16,18-19,21-22,24-25,27-28,30-31,46H,6-7,9,11-13,15,17,20,23,26,29,32-45H2,1-5H3/b10-8-,16-14-,19-18-,22-21-,25-24-,28-27-,31-30-.

What are the key properties of [3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 804.15 g/mol, XLogP of 12.25, 39 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,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165306383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).