[(E)-3-hydroxy-2-[[(32Z,35Z,38Z,41Z)-tetratetraconta-32,35,38,41-tetraenoyl]amino]henicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C70H133N2O6P — CID 164508811

About [(E)-3-hydroxy-2-[[(32Z,35Z,38Z,41Z)-tetratetraconta-32,35,38,41-tetraenoyl]amino]henicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E)-3-hydroxy-2-[[(32Z,35Z,38Z,41Z)-tetratetraconta-32,35,38,41-tetraenoyl]amino]henicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164508811) has the molecular formula C70H133N2O6P and a molecular weight of 1129.82 g/mol. Its IUPAC name is [(E)-3-hydroxy-2-[[(32Z,35Z,38Z,41Z)-tetratetraconta-32,35,38,41-tetraenoyl]amino]henicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(E)-3-hydroxy-2-[[(32Z,35Z,38Z,41Z)-tetratetraconta-32,35,38,41-tetraenoyl]amino]henicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164508811
• Molecular Formula: C70H133N2O6P
• Molecular Weight: 1129.82 g/mol
• Exact Mass: 1128.99
• IUPAC Name: [(E)-3-hydroxy-2-[[(32Z,35Z,38Z,41Z)-tetratetraconta-32,35,38,41-tetraenoyl]amino]henicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C70H133N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-50-52-54-56-58-60-62-64-70(74)71-68(67-78-79(75,76)77-66-65-72(3,4)5)69(73)63-61-59-57-55-53-51-49-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,61,63,68-69,73H,6-7,9,11-13,15,17-19,21,23-24,27-60,62,64-67H2,1-5H3,(H-,71,74,75,76)/b10-8-,16-14-,22-20-,26-25-,63-61+
• InChIKey: ZWQCYEVUWBOILR-FKORBXCZSA-N
• XLogP: 20.98
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 63
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1129.82
LogP ≤ 5	20.98
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 [(E)-3-hydroxy-2-[[(32Z,35Z,38Z,41Z)-tetratetraconta-32,35,38,41-tetraenoyl]amino]henicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(E)-3-hydroxy-2-[[(32Z,35Z,38Z,41Z)-tetratetraconta-32,35,38,41-tetraenoyl]amino]henicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164508811) is [(E)-3-hydroxy-2-[[(32Z,35Z,38Z,41Z)-tetratetraconta-32,35,38,41-tetraenoyl]amino]henicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(E)-3-hydroxy-2-[[(32Z,35Z,38Z,41Z)-tetratetraconta-32,35,38,41-tetraenoyl]amino]henicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(E)-3-hydroxy-2-[[(32Z,35Z,38Z,41Z)-tetratetraconta-32,35,38,41-tetraenoyl]amino]henicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCC.

What is the InChIKey of [(E)-3-hydroxy-2-[[(32Z,35Z,38Z,41Z)-tetratetraconta-32,35,38,41-tetraenoyl]amino]henicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZWQCYEVUWBOILR-FKORBXCZSA-N. The full InChI is InChI=1S/C70H133N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-50-52-54-56-58-60-62-64-70(74)71-68(67-78-79(75,76)77-66-65-72(3,4)5)69(73)63-61-59-57-55-53-51-49-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,61,63,68-69,73H,6-7,9,11-13,15,17-19,21,23-24,27-60,62,64-67H2,1-5H3,(H-,71,74,75,76)/b10-8-,16-14-,22-20-,26-25-,63-61+.

What are the key properties of [(E)-3-hydroxy-2-[[(32Z,35Z,38Z,41Z)-tetratetraconta-32,35,38,41-tetraenoyl]amino]henicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(E)-3-hydroxy-2-[[(32Z,35Z,38Z,41Z)-tetratetraconta-32,35,38,41-tetraenoyl]amino]henicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1129.82 g/mol, XLogP of 20.98, 63 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3-hydroxy-2-[[(32Z,35Z,38Z,41Z)-tetratetraconta-32,35,38,41-tetraenoyl]amino]henicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164508811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).