[(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C41H76NO8P — CID 134720141

About [(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134720141) has the molecular formula C41H76NO8P and a molecular weight of 742.03 g/mol. Its IUPAC name is [(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134720141
• Molecular Formula: C41H76NO8P
• Molecular Weight: 742.03 g/mol
• Exact Mass: 741.53
• IUPAC Name: [(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C41H76NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3,4)5)37-47-40(43)33-31-29-27-25-23-19-17-15-13-11-9-7-2/h14-17,20-21,39H,6-13,18-19,22-38H2,1-5H3/b16-14+,17-15+,21-20+/t39-/m1/s1
• InChIKey: AZXQLWBKLPGTHN-NRAJIUGMSA-N
• XLogP: 10.33
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 36
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.03
LogP ≤ 5	10.33
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 [(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134720141) is [(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is AZXQLWBKLPGTHN-NRAJIUGMSA-N. The full InChI is InChI=1S/C41H76NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3,4)5)37-47-40(43)33-31-29-27-25-23-19-17-15-13-11-9-7-2/h14-17,20-21,39H,6-13,18-19,22-38H2,1-5H3/b16-14+,17-15+,21-20+/t39-/m1/s1.

What are the key properties of [(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 742.03 g/mol, XLogP of 10.33, 36 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(E)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134720141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).