2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-octadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C48H91NO8P+ — CID 134764669

About 2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-octadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-octadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134764669) has the molecular formula C48H91NO8P+ and a molecular weight of 841.23 g/mol. Its IUPAC name is 2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-octadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-octadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134764669
• Molecular Formula: C48H91NO8P+
• Molecular Weight: 841.23 g/mol
• Exact Mass: 840.65
• IUPAC Name: 2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-octadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C/CCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C48H90NO8P/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/h14,16,20,22,28,30,46H,6-13,15,17-19,21,23-27,29,31-45H2,1-5H3/p+1/b16-14+,22-20+,30-28+/t46-/m1/s1
• InChIKey: RPMCFXBOENHAMR-SWVUKJFMSA-O
• XLogP: 13.69
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 43
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.23
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-octadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-octadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134764669) is 2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-octadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-octadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-octadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C/CCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-octadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is RPMCFXBOENHAMR-SWVUKJFMSA-O. The full InChI is InChI=1S/C48H90NO8P/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/h14,16,20,22,28,30,46H,6-13,15,17-19,21,23-27,29,31-45H2,1-5H3/p+1/b16-14+,22-20+,30-28+/t46-/m1/s1.

What are the key properties of 2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-octadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-octadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 841.23 g/mol, XLogP of 13.69, 43 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(E)-octadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134764669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).