2-[hydroxy-[2-octanoyloxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

C40H73NO7P+ — CID 165335933

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

2-[hydroxy-[2-octanoyloxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 165335933) has the molecular formula C40H73NO7P+ and a molecular weight of 711.00 g/mol. Its IUPAC name is 2-[hydroxy-[2-octanoyloxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[2-octanoyloxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165335933
• Molecular Formula: C40H73NO7P+
• Molecular Weight: 711.00 g/mol
• Exact Mass: 710.51
• IUPAC Name: 2-[hydroxy-[2-octanoyloxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC
• InChI: InChI=1S/C40H72NO7P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-35-45-37-39(48-40(42)33-31-29-11-9-7-2)38-47-49(43,44)46-36-34-41(3,4)5/h8,10,13-14,16-17,19-20,22-23,39H,6-7,9,11-12,15,18,21,24-38H2,1-5H3/p+1/b10-8-,14-13-,17-16-,20-19-,23-22-
• InChIKey: ZMTHQLRKECENCM-MFPUCXCHSA-O
• XLogP: 10.60
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.00
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	1
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-octanoyloxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[2-octanoyloxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium (CID 165335933) is 2-[hydroxy-[2-octanoyloxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium.

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

The canonical SMILES for 2-[hydroxy-[2-octanoyloxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC.

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

The InChIKey is ZMTHQLRKECENCM-MFPUCXCHSA-O. The full InChI is InChI=1S/C40H72NO7P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-35-45-37-39(48-40(42)33-31-29-11-9-7-2)38-47-49(43,44)46-36-34-41(3,4)5/h8,10,13-14,16-17,19-20,22-23,39H,6-7,9,11-12,15,18,21,24-38H2,1-5H3/p+1/b10-8-,14-13-,17-16-,20-19-,23-22-.

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

2-[hydroxy-[2-octanoyloxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 711.00 g/mol, XLogP of 10.60, 34 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[2-octanoyloxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165335933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).