[3-hydroxy-2-[[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]amino]octacosyl] 2-(trimethylazaniumyl)ethyl phosphate

C63H119N2O6P — CID 164504165

About [3-hydroxy-2-[[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]amino]octacosyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-hydroxy-2-[[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]amino]octacosyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164504165) has the molecular formula C63H119N2O6P and a molecular weight of 1031.63 g/mol. Its IUPAC name is [3-hydroxy-2-[[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]amino]octacosyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-hydroxy-2-[[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]amino]octacosyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164504165
• Molecular Formula: C63H119N2O6P
• Molecular Weight: 1031.63 g/mol
• Exact Mass: 1030.88
• IUPAC Name: [3-hydroxy-2-[[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]amino]octacosyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H119N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-33-35-37-39-41-43-45-47-49-51-53-55-57-63(67)64-61(60-71-72(68,69)70-59-58-65(3,4)5)62(66)56-54-52-50-48-46-44-42-40-38-36-34-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,31-32,61-62,66H,6-7,9,11-13,15,17-19,21,23-25,27,29-30,33-60H2,1-5H3,(H-,64,67,68,69)/b10-8-,16-14-,22-20-,28-26-,32-31-
• InChIKey: ZNMSJHCHVJQMFR-FUMHXMHSSA-N
• XLogP: 18.24
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 56
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.63
LogP ≤ 5	18.24
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 [3-hydroxy-2-[[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]amino]octacosyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-hydroxy-2-[[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]amino]octacosyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164504165) is [3-hydroxy-2-[[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]amino]octacosyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-hydroxy-2-[[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]amino]octacosyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-hydroxy-2-[[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]amino]octacosyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-hydroxy-2-[[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]amino]octacosyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZNMSJHCHVJQMFR-FUMHXMHSSA-N. The full InChI is InChI=1S/C63H119N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-33-35-37-39-41-43-45-47-49-51-53-55-57-63(67)64-61(60-71-72(68,69)70-59-58-65(3,4)5)62(66)56-54-52-50-48-46-44-42-40-38-36-34-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,31-32,61-62,66H,6-7,9,11-13,15,17-19,21,23-25,27,29-30,33-60H2,1-5H3,(H-,64,67,68,69)/b10-8-,16-14-,22-20-,28-26-,32-31-.

What are the key properties of [3-hydroxy-2-[[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]amino]octacosyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-hydroxy-2-[[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]amino]octacosyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1031.63 g/mol, XLogP of 18.24, 56 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-2-[[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]amino]octacosyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164504165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).