[(E)-2-[[(Z)-hentriacont-16-enoyl]amino]-3-hydroxytetracos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C60H119N2O6P — CID 138180667

About [(E)-2-[[(Z)-hentriacont-16-enoyl]amino]-3-hydroxytetracos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E)-2-[[(Z)-hentriacont-16-enoyl]amino]-3-hydroxytetracos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138180667) has the molecular formula C60H119N2O6P and a molecular weight of 995.59 g/mol. Its IUPAC name is [(E)-2-[[(Z)-hentriacont-16-enoyl]amino]-3-hydroxytetracos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(E)-2-[[(Z)-hentriacont-16-enoyl]amino]-3-hydroxytetracos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138180667
• Molecular Formula: C60H119N2O6P
• Molecular Weight: 995.59 g/mol
• Exact Mass: 994.88
• IUPAC Name: [(E)-2-[[(Z)-hentriacont-16-enoyl]amino]-3-hydroxytetracos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C60H119N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54-60(64)61-58(57-68-69(65,66)67-56-55-62(3,4)5)59(63)53-51-49-47-45-43-41-39-37-35-25-23-21-19-17-15-13-11-9-7-2/h29-30,51,53,58-59,63H,6-28,31-50,52,54-57H2,1-5H3,(H-,61,64,65,66)/b30-29-,53-51+
• InChIKey: ITEPGCUSYCVULE-LJVGWIJASA-N
• XLogP: 17.75
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 56
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.59
LogP ≤ 5	17.75
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-[[(Z)-hentriacont-16-enoyl]amino]-3-hydroxytetracos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(E)-2-[[(Z)-hentriacont-16-enoyl]amino]-3-hydroxytetracos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138180667) is [(E)-2-[[(Z)-hentriacont-16-enoyl]amino]-3-hydroxytetracos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(E)-2-[[(Z)-hentriacont-16-enoyl]amino]-3-hydroxytetracos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(E)-2-[[(Z)-hentriacont-16-enoyl]amino]-3-hydroxytetracos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(E)-2-[[(Z)-hentriacont-16-enoyl]amino]-3-hydroxytetracos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ITEPGCUSYCVULE-LJVGWIJASA-N. The full InChI is InChI=1S/C60H119N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54-60(64)61-58(57-68-69(65,66)67-56-55-62(3,4)5)59(63)53-51-49-47-45-43-41-39-37-35-25-23-21-19-17-15-13-11-9-7-2/h29-30,51,53,58-59,63H,6-28,31-50,52,54-57H2,1-5H3,(H-,61,64,65,66)/b30-29-,53-51+.

What are the key properties of [(E)-2-[[(Z)-hentriacont-16-enoyl]amino]-3-hydroxytetracos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(E)-2-[[(Z)-hentriacont-16-enoyl]amino]-3-hydroxytetracos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 995.59 g/mol, XLogP of 17.75, 56 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-[[(Z)-hentriacont-16-enoyl]amino]-3-hydroxytetracos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138180667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).