[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H70NO8P — CID 134774916

About [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134774916) has the molecular formula C44H70NO8P and a molecular weight of 772.02 g/mol. Its IUPAC name is [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134774916
• Molecular Formula: C44H70NO8P
• Molecular Weight: 772.02 g/mol
• Exact Mass: 771.48
• IUPAC Name: [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/C=C/C=C/CC
• InChI: InChI=1S/C44H70NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h8-23,25-26,42H,6-7,24,27-41H2,1-5H3/b10-8+,11-9+,14-12+,15-13+,18-16+,19-17+,21-20+,23-22+,26-25+
• InChIKey: VZAPVPBKLICLFK-JPCOXTOISA-N
• XLogP: 10.16
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 33
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.02
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134774916) is [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C/C=C/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/C=C/C=C/CC.

What is the InChIKey of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is VZAPVPBKLICLFK-JPCOXTOISA-N. The full InChI is InChI=1S/C44H70NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h8-23,25-26,42H,6-7,24,27-41H2,1-5H3/b10-8+,11-9+,14-12+,15-13+,18-16+,19-17+,21-20+,23-22+,26-25+.

What are the key properties of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 772.02 g/mol, XLogP of 10.16, 33 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134774916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).