[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C41H72NO8P — CID 134753530

About [3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134753530) has the molecular formula C41H72NO8P and a molecular weight of 738.00 g/mol. Its IUPAC name is [3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134753530
• Molecular Formula: C41H72NO8P
• Molecular Weight: 738.00 g/mol
• Exact Mass: 737.50
• IUPAC Name: [3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C/C/C=C/CCCCCCCC
• InChI: InChI=1S/C41H72NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3,4)5)50-41(44)34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-22,24,28,30,39H,6-7,9,11-13,15,17-19,23,25-27,29,31-38H2,1-5H3/b10-8+,16-14+,22-20+,24-21+,30-28+
• InChIKey: NSRLMOHSJHIQSN-KJAYTPSJSA-N
• XLogP: 9.88
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 34
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.00
LogP ≤ 5	9.88
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': '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-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134753530) is [3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C/C/C=C/C/C=C/CCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C/C/C=C/CCCCCCCC.

What is the InChIKey of [3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is NSRLMOHSJHIQSN-KJAYTPSJSA-N. The full InChI is InChI=1S/C41H72NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3,4)5)50-41(44)34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-22,24,28,30,39H,6-7,9,11-13,15,17-19,23,25-27,29,31-38H2,1-5H3/b10-8+,16-14+,22-20+,24-21+,30-28+.

What are the key properties of [3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 738.00 g/mol, XLogP of 9.88, 34 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134753530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).