[(2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C48H86NO8P — CID 134735892

About [(2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134735892) has the molecular formula C48H86NO8P and a molecular weight of 836.19 g/mol. Its IUPAC name is [(2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134735892
• Molecular Formula: C48H86NO8P
• Molecular Weight: 836.19 g/mol
• Exact Mass: 835.61
• IUPAC Name: [(2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: C=CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC
• InChI: InChI=1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h7,14,16,20,22,24-25,29,31,46H,2,6,8-13,15,17-19,21,23,26-28,30,32-45H2,1,3-5H3/b16-14+,22-20+,25-24+,31-29+/t46-/m1/s1
• InChIKey: HNSNPRILFDKBNA-CKVCJBKVSA-N
• XLogP: 12.61
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 42
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.19
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 [(2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134735892) is [(2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is C=CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC.

What is the InChIKey of [(2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is HNSNPRILFDKBNA-CKVCJBKVSA-N. The full InChI is InChI=1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h7,14,16,20,22,24-25,29,31,46H,2,6,8-13,15,17-19,21,23,26-28,30,32-45H2,1,3-5H3/b16-14+,22-20+,25-24+,31-29+/t46-/m1/s1.

What are the key properties of [(2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 836.19 g/mol, XLogP of 12.61, 42 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134735892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).