[(4E,8E,12E)-2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxynonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

C70H135N2O6P — CID 138287134

About [(4E,8E,12E)-2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxynonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(4E,8E,12E)-2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxynonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138287134) has the molecular formula C70H135N2O6P and a molecular weight of 1131.83 g/mol. Its IUPAC name is [(4E,8E,12E)-2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxynonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(4E,8E,12E)-2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxynonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138287134
• Molecular Formula: C70H135N2O6P
• Molecular Weight: 1131.83 g/mol
• Exact Mass: 1131.01
• IUPAC Name: [(4E,8E,12E)-2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxynonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C70H135N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-60-62-64-70(74)71-68(67-78-79(75,76)77-66-65-72(3,4)5)69(73)63-61-59-57-55-53-51-49-47-45-43-41-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h32-33,45,47,53,55,61,63,68-69,73H,6-31,34-44,46,48-52,54,56-60,62,64-67H2,1-5H3,(H-,71,74,75,76)/b33-32-,47-45+,55-53+,63-61+
• InChIKey: WFAFQQLBUGLQOA-XGAWSFCVSA-N
• XLogP: 21.20
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 64
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1131.83
LogP ≤ 5	21.20
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-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxynonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(4E,8E,12E)-2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxynonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138287134) is [(4E,8E,12E)-2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxynonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(4E,8E,12E)-2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxynonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(4E,8E,12E)-2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxynonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCCC.

What is the InChIKey of [(4E,8E,12E)-2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxynonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is WFAFQQLBUGLQOA-XGAWSFCVSA-N. The full InChI is InChI=1S/C70H135N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-60-62-64-70(74)71-68(67-78-79(75,76)77-66-65-72(3,4)5)69(73)63-61-59-57-55-53-51-49-47-45-43-41-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h32-33,45,47,53,55,61,63,68-69,73H,6-31,34-44,46,48-52,54,56-60,62,64-67H2,1-5H3,(H-,71,74,75,76)/b33-32-,47-45+,55-53+,63-61+.

What are the key properties of [(4E,8E,12E)-2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxynonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(4E,8E,12E)-2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxynonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1131.83 g/mol, XLogP of 21.20, 64 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,8E,12E)-2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxynonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138287134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).