[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C42H78NO7P — CID 134750084

About [(2R)-3-[(E)-hexadec-1-enoxy]-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134750084) has the molecular formula C42H78NO7P and a molecular weight of 740.06 g/mol. Its IUPAC name is [(2R)-3-[(E)-hexadec-1-enoxy]-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(E)-hexadec-1-enoxy]-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134750084
• Molecular Formula: C42H78NO7P
• Molecular Weight: 740.06 g/mol
• Exact Mass: 739.55
• IUPAC Name: [(2R)-3-[(E)-hexadec-1-enoxy]-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@H](CO/C=C/CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C42H78NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,34,37,41H,6-13,15,17-19,21,23-24,26,28-33,35-36,38-40H2,1-5H3/b16-14+,22-20+,27-25+,37-34+/t41-/m1/s1
• InChIKey: MNOGOEJZCHBAEJ-BPMIEGRCSA-N
• XLogP: 11.32
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.06
LogP ≤ 5	11.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 [(2R)-3-[(E)-hexadec-1-enoxy]-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(E)-hexadec-1-enoxy]-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134750084) is [(2R)-3-[(E)-hexadec-1-enoxy]-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(E)-hexadec-1-enoxy]-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(E)-hexadec-1-enoxy]-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@H](CO/C=C/CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-3-[(E)-hexadec-1-enoxy]-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is MNOGOEJZCHBAEJ-BPMIEGRCSA-N. The full InChI is InChI=1S/C42H78NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,34,37,41H,6-13,15,17-19,21,23-24,26,28-33,35-36,38-40H2,1-5H3/b16-14+,22-20+,27-25+,37-34+/t41-/m1/s1.

What are the key properties of [(2R)-3-[(E)-hexadec-1-enoxy]-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 740.06 g/mol, XLogP of 11.32, 37 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(E)-hexadec-1-enoxy]-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134750084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).