2-[[2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C57H114N2O6P+ — CID 138311107

About 2-[[2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138311107) has the molecular formula C57H114N2O6P+ and a molecular weight of 954.52 g/mol. Its IUPAC name is 2-[[2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138311107
• Molecular Formula: C57H114N2O6P+
• Molecular Weight: 954.52 g/mol
• Exact Mass: 953.84
• IUPAC Name: 2-[[2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCC
• InChI: InChI=1S/C57H113N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-57(61)58-55(54-65-66(62,63)64-53-52-59(3,4)5)56(60)50-48-46-44-42-40-17-15-13-11-9-7-2/h22-23,25-26,55-56,60H,6-21,24,27-54H2,1-5H3,(H-,58,61,62,63)/p+1/b23-22-,26-25-
• InChIKey: ZBSBVCZJIFKJEB-GKKPSEFHSA-O
• XLogP: 17.21
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 53
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.52
LogP ≤ 5	17.21
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-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138311107) is 2-[[2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCC.

What is the InChIKey of 2-[[2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZBSBVCZJIFKJEB-GKKPSEFHSA-O. The full InChI is InChI=1S/C57H113N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-57(61)58-55(54-65-66(62,63)64-53-52-59(3,4)5)56(60)50-48-46-44-42-40-17-15-13-11-9-7-2/h22-23,25-26,55-56,60H,6-21,24,27-54H2,1-5H3,(H-,58,61,62,63)/p+1/b23-22-,26-25-.

What are the key properties of 2-[[2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 954.52 g/mol, XLogP of 17.21, 53 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138311107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).