[(4E,8E,12E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxytriaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

C77H147N2O6P — CID 138214484

About [(4E,8E,12E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxytriaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(4E,8E,12E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxytriaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138214484) has the molecular formula C77H147N2O6P and a molecular weight of 1228.00 g/mol. Its IUPAC name is [(4E,8E,12E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxytriaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(4E,8E,12E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxytriaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138214484
• Molecular Formula: C77H147N2O6P
• Molecular Weight: 1228.00 g/mol
• Exact Mass: 1227.10
• IUPAC Name: [(4E,8E,12E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxytriaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C77H147N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-63-65-67-69-71-77(81)78-75(74-85-86(82,83)84-73-72-79(3,4)5)76(80)70-68-66-64-62-60-58-56-54-52-50-48-46-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h35-36,38-39,52,54,60,62,68,70,75-76,80H,6-34,37,40-51,53,55-59,61,63-67,69,71-74H2,1-5H3,(H-,78,81,82,83)/b36-35-,39-38-,54-52+,62-60+,70-68+
• InChIKey: MTYHIPFJTMVMSB-AXXDCHLASA-N
• XLogP: 23.71
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 70
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1228.00
LogP ≤ 5	23.71
H-Bond Donors ≤ 5	2
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 [(4E,8E,12E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxytriaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(4E,8E,12E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxytriaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138214484) is [(4E,8E,12E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxytriaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(4E,8E,12E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxytriaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(4E,8E,12E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxytriaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(4E,8E,12E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxytriaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is MTYHIPFJTMVMSB-AXXDCHLASA-N. The full InChI is InChI=1S/C77H147N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-63-65-67-69-71-77(81)78-75(74-85-86(82,83)84-73-72-79(3,4)5)76(80)70-68-66-64-62-60-58-56-54-52-50-48-46-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h35-36,38-39,52,54,60,62,68,70,75-76,80H,6-34,37,40-51,53,55-59,61,63-67,69,71-74H2,1-5H3,(H-,78,81,82,83)/b36-35-,39-38-,54-52+,62-60+,70-68+.

What are the key properties of [(4E,8E,12E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxytriaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(4E,8E,12E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxytriaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1228.00 g/mol, XLogP of 23.71, 70 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,8E,12E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxytriaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138214484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).