2-[hydroxy-[2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C39H75NO8P+ — CID 138281147

About 2-[hydroxy-[2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138281147) has the molecular formula C39H75NO8P+ and a molecular weight of 717.00 g/mol. Its IUPAC name is 2-[hydroxy-[2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138281147
• Molecular Formula: C39H75NO8P+
• Molecular Weight: 717.00 g/mol
• Exact Mass: 716.52
• IUPAC Name: 2-[hydroxy-[2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C39H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3,4)5)35-45-38(41)31-29-27-25-23-17-15-13-11-9-7-2/h11,13,19-20,37H,6-10,12,14-18,21-36H2,1-5H3/p+1/b13-11-,20-19-
• InChIKey: VMIWRTPSKVEXLK-KCGKQNOWSA-O
• XLogP: 10.41
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.00
LogP ≤ 5	10.41
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-[2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138281147) is 2-[hydroxy-[2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of 2-[hydroxy-[2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is VMIWRTPSKVEXLK-KCGKQNOWSA-O. The full InChI is InChI=1S/C39H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3,4)5)35-45-38(41)31-29-27-25-23-17-15-13-11-9-7-2/h11,13,19-20,37H,6-10,12,14-18,21-36H2,1-5H3/p+1/b13-11-,20-19-.

What are the key properties of 2-[hydroxy-[2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 717.00 g/mol, XLogP of 10.41, 35 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138281147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).