[(2R)-3-nonadecanoyloxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C45H86NO8P — CID 134747176

About [(2R)-3-nonadecanoyloxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-nonadecanoyloxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134747176) has the molecular formula C45H86NO8P and a molecular weight of 800.16 g/mol. Its IUPAC name is [(2R)-3-nonadecanoyloxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-nonadecanoyloxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134747176
• Molecular Formula: C45H86NO8P
• Molecular Weight: 800.16 g/mol
• Exact Mass: 799.61
• IUPAC Name: [(2R)-3-nonadecanoyloxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCCCC/C=C/C=C/C(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C45H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h32,34,36,38,43H,6-31,33,35,37,39-42H2,1-5H3/b34-32+,38-36+/t43-/m1/s1
• InChIKey: LMODVTNYFYFSSO-YTDCXIIHSA-N
• XLogP: 12.11
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 41
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.16
LogP ≤ 5	12.11
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': 'Michael_acceptor_1', '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 [(2R)-3-nonadecanoyloxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-nonadecanoyloxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134747176) is [(2R)-3-nonadecanoyloxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-nonadecanoyloxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-nonadecanoyloxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCC/C=C/C=C/C(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-3-nonadecanoyloxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is LMODVTNYFYFSSO-YTDCXIIHSA-N. The full InChI is InChI=1S/C45H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h32,34,36,38,43H,6-31,33,35,37,39-42H2,1-5H3/b34-32+,38-36+/t43-/m1/s1.

What are the key properties of [(2R)-3-nonadecanoyloxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-nonadecanoyloxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 800.16 g/mol, XLogP of 12.11, 41 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-nonadecanoyloxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134747176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).