[2-[[(24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-24,27,30,33,36,39-hexaenoyl]amino]-3-hydroxytridecyl] 2-(trimethylazaniumyl)ethyl phosphate

C60H111N2O6P — CID 164507725

About [2-[[(24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-24,27,30,33,36,39-hexaenoyl]amino]-3-hydroxytridecyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[[(24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-24,27,30,33,36,39-hexaenoyl]amino]-3-hydroxytridecyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164507725) has the molecular formula C60H111N2O6P and a molecular weight of 987.53 g/mol. Its IUPAC name is [2-[[(24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-24,27,30,33,36,39-hexaenoyl]amino]-3-hydroxytridecyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[[(24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-24,27,30,33,36,39-hexaenoyl]amino]-3-hydroxytridecyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164507725
• Molecular Formula: C60H111N2O6P
• Molecular Weight: 987.53 g/mol
• Exact Mass: 986.82
• IUPAC Name: [2-[[(24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-24,27,30,33,36,39-hexaenoyl]amino]-3-hydroxytridecyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCC
• InChI: InChI=1S/C60H111N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-50-52-54-60(64)61-58(57-68-69(65,66)67-56-55-62(3,4)5)59(63)53-51-49-47-15-13-11-9-7-2/h8,10,14,16,18-19,21-22,24-25,27-28,58-59,63H,6-7,9,11-13,15,17,20,23,26,29-57H2,1-5H3,(H-,61,64,65,66)/b10-8-,16-14-,19-18-,22-21-,25-24-,28-27-
• InChIKey: ZUNHDNIHPUVZIS-YQIZYYBASA-N
• XLogP: 16.85
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 52
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.53
LogP ≤ 5	16.85
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 [2-[[(24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-24,27,30,33,36,39-hexaenoyl]amino]-3-hydroxytridecyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[[(24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-24,27,30,33,36,39-hexaenoyl]amino]-3-hydroxytridecyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164507725) is [2-[[(24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-24,27,30,33,36,39-hexaenoyl]amino]-3-hydroxytridecyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[[(24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-24,27,30,33,36,39-hexaenoyl]amino]-3-hydroxytridecyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[[(24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-24,27,30,33,36,39-hexaenoyl]amino]-3-hydroxytridecyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCC.

What is the InChIKey of [2-[[(24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-24,27,30,33,36,39-hexaenoyl]amino]-3-hydroxytridecyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZUNHDNIHPUVZIS-YQIZYYBASA-N. The full InChI is InChI=1S/C60H111N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-50-52-54-60(64)61-58(57-68-69(65,66)67-56-55-62(3,4)5)59(63)53-51-49-47-15-13-11-9-7-2/h8,10,14,16,18-19,21-22,24-25,27-28,58-59,63H,6-7,9,11-13,15,17,20,23,26,29-57H2,1-5H3,(H-,61,64,65,66)/b10-8-,16-14-,19-18-,22-21-,25-24-,28-27-.

What are the key properties of [2-[[(24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-24,27,30,33,36,39-hexaenoyl]amino]-3-hydroxytridecyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[[(24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-24,27,30,33,36,39-hexaenoyl]amino]-3-hydroxytridecyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 987.53 g/mol, XLogP of 16.85, 52 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-24,27,30,33,36,39-hexaenoyl]amino]-3-hydroxytridecyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164507725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).