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

C74H141N2O6P — CID 138191465

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

[(4E,8E,12E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxyheptacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138191465) has the molecular formula C74H141N2O6P and a molecular weight of 1185.92 g/mol. Its IUPAC name is [(4E,8E,12E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxyheptacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(4E,8E,12E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxyheptacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138191465
• Molecular Formula: C74H141N2O6P
• Molecular Weight: 1185.92 g/mol
• Exact Mass: 1185.05
• IUPAC Name: [(4E,8E,12E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxyheptacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C74H141N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-50-52-54-56-58-60-62-64-66-68-74(78)75-72(71-82-83(79,80)81-70-69-76(3,4)5)73(77)67-65-63-61-59-57-55-53-51-49-47-29-27-25-23-21-19-17-15-13-11-9-7-2/h34-35,37-38,49,51,57,59,65,67,72-73,77H,6-33,36,39-48,50,52-56,58,60-64,66,68-71H2,1-5H3,(H-,75,78,79,80)/b35-34-,38-37-,51-49+,59-57+,67-65+
• InChIKey: KAOSQOGTWWPNMK-CDEMXTJSSA-N
• XLogP: 22.54
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 67
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1185.92
LogP ≤ 5	22.54
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-hydroxyheptacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(4E,8E,12E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxyheptacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138191465) is [(4E,8E,12E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxyheptacosa-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-hydroxyheptacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

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

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

The InChIKey is KAOSQOGTWWPNMK-CDEMXTJSSA-N. The full InChI is InChI=1S/C74H141N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-50-52-54-56-58-60-62-64-66-68-74(78)75-72(71-82-83(79,80)81-70-69-76(3,4)5)73(77)67-65-63-61-59-57-55-53-51-49-47-29-27-25-23-21-19-17-15-13-11-9-7-2/h34-35,37-38,49,51,57,59,65,67,72-73,77H,6-33,36,39-48,50,52-56,58,60-64,66,68-71H2,1-5H3,(H-,75,78,79,80)/b35-34-,38-37-,51-49+,59-57+,67-65+.

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

[(4E,8E,12E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxyheptacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1185.92 g/mol, XLogP of 22.54, 67 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-hydroxyheptacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138191465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).