2-[[2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxytricosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C64H130N2O6P+ — CID 138263460

About 2-[[2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxytricosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxytricosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138263460) has the molecular formula C64H130N2O6P+ and a molecular weight of 1054.73 g/mol. Its IUPAC name is 2-[[2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxytricosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxytricosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138263460
• Molecular Formula: C64H130N2O6P+
• Molecular Weight: 1054.73 g/mol
• Exact Mass: 1053.97
• IUPAC Name: 2-[[2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxytricosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C64H129N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-64(68)65-62(61-72-73(69,70)71-60-59-66(3,4)5)63(67)57-55-53-51-49-47-45-43-41-25-23-21-19-17-15-13-11-9-7-2/h29-30,62-63,67H,6-28,31-61H2,1-5H3,(H-,65,68,69,70)/p+1/b30-29-
• InChIKey: SPYBFUHXRPJRCL-FLWNBWAVSA-O
• XLogP: 20.16
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 61
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1054.73
LogP ≤ 5	20.16
H-Bond Donors ≤ 5	3
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-[[2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxytricosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxytricosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138263460) is 2-[[2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxytricosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxytricosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxytricosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[[2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxytricosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is SPYBFUHXRPJRCL-FLWNBWAVSA-O. The full InChI is InChI=1S/C64H129N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-64(68)65-62(61-72-73(69,70)71-60-59-66(3,4)5)63(67)57-55-53-51-49-47-45-43-41-25-23-21-19-17-15-13-11-9-7-2/h29-30,62-63,67H,6-28,31-61H2,1-5H3,(H-,65,68,69,70)/p+1/b30-29-.

What are the key properties of 2-[[2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxytricosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxytricosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1054.73 g/mol, XLogP of 20.16, 61 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxytricosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138263460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).