2-[hydroxy-[3-nonadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C45H83NO8P+ — CID 138145807

About 2-[hydroxy-[3-nonadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-nonadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138145807) has the molecular formula C45H83NO8P+ and a molecular weight of 797.13 g/mol. Its IUPAC name is 2-[hydroxy-[3-nonadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[3-nonadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138145807
• Molecular Formula: C45H83NO8P+
• Molecular Weight: 797.13 g/mol
• Exact Mass: 796.59
• IUPAC Name: 2-[hydroxy-[3-nonadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C45H82NO8P/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/h9,11,15,17,21,23,28,30,43H,6-8,10,12-14,16,18-20,22,24-27,29,31-42H2,1-5H3/p+1/b11-9-,17-15-,23-21-,30-28-
• InChIKey: DOUWJPYWEPOVAZ-DSIVFVJOSA-O
• XLogP: 12.30
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.13
LogP ≤ 5	12.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-[hydroxy-[3-nonadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[3-nonadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138145807) is 2-[hydroxy-[3-nonadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[3-nonadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[3-nonadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[3-nonadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is DOUWJPYWEPOVAZ-DSIVFVJOSA-O. The full InChI is InChI=1S/C45H82NO8P/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/h9,11,15,17,21,23,28,30,43H,6-8,10,12-14,16,18-20,22,24-27,29,31-42H2,1-5H3/p+1/b11-9-,17-15-,23-21-,30-28-.

What are the key properties of 2-[hydroxy-[3-nonadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[3-nonadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 797.13 g/mol, XLogP of 12.30, 39 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[3-nonadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138145807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).