[(E)-2-[[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]amino]-3-hydroxyhentriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C68H127N2O6P — CID 164502914

About [(E)-2-[[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]amino]-3-hydroxyhentriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E)-2-[[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]amino]-3-hydroxyhentriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164502914) has the molecular formula C68H127N2O6P and a molecular weight of 1099.75 g/mol. Its IUPAC name is [(E)-2-[[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]amino]-3-hydroxyhentriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(E)-2-[[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]amino]-3-hydroxyhentriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164502914
• Molecular Formula: C68H127N2O6P
• Molecular Weight: 1099.75 g/mol
• Exact Mass: 1098.94
• IUPAC Name: [(E)-2-[[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]amino]-3-hydroxyhentriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C68H127N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-35-36-38-40-42-44-46-48-50-52-54-56-58-60-62-68(72)69-66(65-76-77(73,74)75-64-63-70(3,4)5)67(71)61-59-57-55-53-51-49-47-45-43-41-39-37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,32,34,59,61,66-67,71H,6-7,9,11-13,15,17-19,21,23-25,27,29-31,33,35-58,60,62-65H2,1-5H3,(H-,69,72,73,74)/b10-8-,16-14-,22-20-,28-26-,34-32-,61-59+
• InChIKey: ZLAOLYUZADTDKZ-QDDMLVQOSA-N
• XLogP: 19.97
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 60
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1099.75
LogP ≤ 5	19.97
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)-2-[[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]amino]-3-hydroxyhentriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(E)-2-[[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]amino]-3-hydroxyhentriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164502914) is [(E)-2-[[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]amino]-3-hydroxyhentriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(E)-2-[[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]amino]-3-hydroxyhentriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(E)-2-[[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]amino]-3-hydroxyhentriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(E)-2-[[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]amino]-3-hydroxyhentriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZLAOLYUZADTDKZ-QDDMLVQOSA-N. The full InChI is InChI=1S/C68H127N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-35-36-38-40-42-44-46-48-50-52-54-56-58-60-62-68(72)69-66(65-76-77(73,74)75-64-63-70(3,4)5)67(71)61-59-57-55-53-51-49-47-45-43-41-39-37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,32,34,59,61,66-67,71H,6-7,9,11-13,15,17-19,21,23-25,27,29-31,33,35-58,60,62-65H2,1-5H3,(H-,69,72,73,74)/b10-8-,16-14-,22-20-,28-26-,34-32-,61-59+.

What are the key properties of [(E)-2-[[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]amino]-3-hydroxyhentriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(E)-2-[[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]amino]-3-hydroxyhentriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1099.75 g/mol, XLogP of 19.97, 60 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-[[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]amino]-3-hydroxyhentriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164502914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).