[(4E,8E,12E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

C57H109N2O6P — CID 138162081

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

[(4E,8E,12E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138162081) has the molecular formula C57H109N2O6P and a molecular weight of 949.48 g/mol. Its IUPAC name is [(4E,8E,12E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(4E,8E,12E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138162081
• Molecular Formula: C57H109N2O6P
• Molecular Weight: 949.48 g/mol
• Exact Mass: 948.80
• IUPAC Name: [(4E,8E,12E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCC/C=C\CCCCCCCCCCCCCC
• InChI: InChI=1S/C57H109N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-33-35-37-39-41-43-45-47-49-51-57(61)58-55(54-65-66(62,63)64-53-52-59(3,4)5)56(60)50-48-46-44-42-40-38-36-34-32-27-25-23-21-19-17-15-13-11-9-7-2/h30-32,34,40,42,48,50,55-56,60H,6-29,33,35-39,41,43-47,49,51-54H2,1-5H3,(H-,58,61,62,63)/b31-30-,34-32+,42-40+,50-48+
• InChIKey: GNRAVZMFIFKGBK-FIZKGDNHSA-N
• XLogP: 16.13
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 51
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.48
LogP ≤ 5	16.13
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)-heptacos-12-enoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(4E,8E,12E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138162081) is [(4E,8E,12E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

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

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

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

The InChIKey is GNRAVZMFIFKGBK-FIZKGDNHSA-N. The full InChI is InChI=1S/C57H109N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-33-35-37-39-41-43-45-47-49-51-57(61)58-55(54-65-66(62,63)64-53-52-59(3,4)5)56(60)50-48-46-44-42-40-38-36-34-32-27-25-23-21-19-17-15-13-11-9-7-2/h30-32,34,40,42,48,50,55-56,60H,6-29,33,35-39,41,43-47,49,51-54H2,1-5H3,(H-,58,61,62,63)/b31-30-,34-32+,42-40+,50-48+.

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

[(4E,8E,12E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 949.48 g/mol, XLogP of 16.13, 51 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)-heptacos-12-enoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138162081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).