2-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C32H57NO7P+ — CID 153310854

About 2-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 153310854) has the molecular formula C32H57NO7P+ and a molecular weight of 598.78 g/mol. Its IUPAC name is 2-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 153310854
• Molecular Formula: C32H57NO7P+
• Molecular Weight: 598.78 g/mol
• Exact Mass: 598.39
• IUPAC Name: 2-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C32H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32(35)38-29-31(34)30-40-41(36,37)39-28-27-33(2,3)4/h6-7,9-10,12-13,15-16,18-19,31,34H,5,8,11,14,17,20-30H2,1-4H3/p+1/b7-6-,10-9-,13-12-,16-15-,19-18-
• InChIKey: GKMYNAVBJXRZFV-WMPRHZDHSA-O
• XLogP: 7.21
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.78
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 153310854) is 2-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is GKMYNAVBJXRZFV-WMPRHZDHSA-O. The full InChI is InChI=1S/C32H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32(35)38-29-31(34)30-40-41(36,37)39-28-27-33(2,3)4/h6-7,9-10,12-13,15-16,18-19,31,34H,5,8,11,14,17,20-30H2,1-4H3/p+1/b7-6-,10-9-,13-12-,16-15-,19-18-.

What are the key properties of 2-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 598.78 g/mol, XLogP of 7.21, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 153310854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).