2-[hydroxy-[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(6Z,18Z)-pentacosa-6,18-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

C37H75NO6P+ — CID 87062697

About 2-[hydroxy-[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(6Z,18Z)-pentacosa-6,18-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(6Z,18Z)-pentacosa-6,18-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 87062697) has the molecular formula C37H75NO6P+ and a molecular weight of 660.98 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(6Z,18Z)-pentacosa-6,18-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(6Z,18Z)-pentacosa-6,18-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 87062697
• Molecular Formula: C37H75NO6P+
• Molecular Weight: 660.98 g/mol
• Exact Mass: 660.53
• IUPAC Name: 2-[hydroxy-[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(6Z,18Z)-pentacosa-6,18-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCC/C=C\CCCCCCCCCC/C=C\CCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C37H74NO6P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-41-34-36(44-37(2,3)4)35-43-45(39,40)42-33-31-38(5,6)7/h13-14,25-26,36H,8-12,15-24,27-35H2,1-7H3/p+1/b14-13-,26-25-/t36-/m1/s1
• InChIKey: RNSGXKFWRZRXIY-VLUAJYTQSA-O
• XLogP: 10.57
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 32
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.98
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(6Z,18Z)-pentacosa-6,18-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(6Z,18Z)-pentacosa-6,18-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium (CID 87062697) is 2-[hydroxy-[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(6Z,18Z)-pentacosa-6,18-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(6Z,18Z)-pentacosa-6,18-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(6Z,18Z)-pentacosa-6,18-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCC/C=C\CCCCCCCCCC/C=C\CCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(C)(C)C.

What is the InChIKey of 2-[hydroxy-[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(6Z,18Z)-pentacosa-6,18-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is RNSGXKFWRZRXIY-VLUAJYTQSA-O. The full InChI is InChI=1S/C37H74NO6P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-41-34-36(44-37(2,3)4)35-43-45(39,40)42-33-31-38(5,6)7/h13-14,25-26,36H,8-12,15-24,27-35H2,1-7H3/p+1/b14-13-,26-25-/t36-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(6Z,18Z)-pentacosa-6,18-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(6Z,18Z)-pentacosa-6,18-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 660.98 g/mol, XLogP of 10.57, 32 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(6Z,18Z)-pentacosa-6,18-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 87062697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).