[3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C50H94NO7P — CID 165288722

About [3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165288722) has the molecular formula C50H94NO7P and a molecular weight of 852.28 g/mol. Its IUPAC name is [3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165288722
• Molecular Formula: C50H94NO7P
• Molecular Weight: 852.28 g/mol
• Exact Mass: 851.68
• IUPAC Name: [3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C50H94NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-45-55-47-49(48-57-59(53,54)56-46-44-51(3,4)5)58-50(52)43-41-39-37-35-33-17-15-13-11-9-7-2/h13,15,18-19,21-22,24-25,49H,6-12,14,16-17,20,23,26-48H2,1-5H3/b15-13-,19-18-,22-21-,25-24-
• InChIKey: RNBGZSINBLIINW-YQLOTGDHSA-N
• XLogP: 14.09
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 45
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.28
LogP ≤ 5	14.09
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-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165288722) is [3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is RNBGZSINBLIINW-YQLOTGDHSA-N. The full InChI is InChI=1S/C50H94NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-45-55-47-49(48-57-59(53,54)56-46-44-51(3,4)5)58-50(52)43-41-39-37-35-33-17-15-13-11-9-7-2/h13,15,18-19,21-22,24-25,49H,6-12,14,16-17,20,23,26-48H2,1-5H3/b15-13-,19-18-,22-21-,25-24-.

What are the key properties of [3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 852.28 g/mol, XLogP of 14.09, 45 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165288722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).