[(2S,3R,4E,8E)-2-[[(E)-docos-13-enoyl]amino]-3-hydroxyhexadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

C43H83N2O6P — CID 134782718

About [(2S,3R,4E,8E)-2-[[(E)-docos-13-enoyl]amino]-3-hydroxyhexadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S,3R,4E,8E)-2-[[(E)-docos-13-enoyl]amino]-3-hydroxyhexadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134782718) has the molecular formula C43H83N2O6P and a molecular weight of 755.12 g/mol. Its IUPAC name is [(2S,3R,4E,8E)-2-[[(E)-docos-13-enoyl]amino]-3-hydroxyhexadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2S,3R,4E,8E)-2-[[(E)-docos-13-enoyl]amino]-3-hydroxyhexadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134782718
• Molecular Formula: C43H83N2O6P
• Molecular Weight: 755.12 g/mol
• Exact Mass: 754.60
• IUPAC Name: [(2S,3R,4E,8E)-2-[[(E)-docos-13-enoyl]amino]-3-hydroxyhexadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C43H83N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h19-20,26,28,34,36,41-42,46H,6-18,21-25,27,29-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b20-19+,28-26+,36-34+/t41-,42+/m0/s1
• InChIKey: YVAIJHQYSIMBPM-PVPJVHQNSA-N
• XLogP: 10.89
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.12
LogP ≤ 5	10.89
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 [(2S,3R,4E,8E)-2-[[(E)-docos-13-enoyl]amino]-3-hydroxyhexadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2S,3R,4E,8E)-2-[[(E)-docos-13-enoyl]amino]-3-hydroxyhexadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134782718) is [(2S,3R,4E,8E)-2-[[(E)-docos-13-enoyl]amino]-3-hydroxyhexadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2S,3R,4E,8E)-2-[[(E)-docos-13-enoyl]amino]-3-hydroxyhexadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2S,3R,4E,8E)-2-[[(E)-docos-13-enoyl]amino]-3-hydroxyhexadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC/C=C/CCCCCCCC.

What is the InChIKey of [(2S,3R,4E,8E)-2-[[(E)-docos-13-enoyl]amino]-3-hydroxyhexadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is YVAIJHQYSIMBPM-PVPJVHQNSA-N. The full InChI is InChI=1S/C43H83N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h19-20,26,28,34,36,41-42,46H,6-18,21-25,27,29-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b20-19+,28-26+,36-34+/t41-,42+/m0/s1.

What are the key properties of [(2S,3R,4E,8E)-2-[[(E)-docos-13-enoyl]amino]-3-hydroxyhexadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2S,3R,4E,8E)-2-[[(E)-docos-13-enoyl]amino]-3-hydroxyhexadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 755.12 g/mol, XLogP of 10.89, 38 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4E,8E)-2-[[(E)-docos-13-enoyl]amino]-3-hydroxyhexadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134782718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).