2-[[(2R)-2,3-di(icosa-2,4,6,8,10,12-hexaenoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C48H73NO8P+ — CID 151168003

About 2-[[(2R)-2,3-di(icosa-2,4,6,8,10,12-hexaenoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2,3-di(icosa-2,4,6,8,10,12-hexaenoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 151168003) has the molecular formula C48H73NO8P+ and a molecular weight of 823.09 g/mol. Its IUPAC name is 2-[[(2R)-2,3-di(icosa-2,4,6,8,10,12-hexaenoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2,3-di(icosa-2,4,6,8,10,12-hexaenoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 151168003
• Molecular Formula: C48H73NO8P+
• Molecular Weight: 823.09 g/mol
• Exact Mass: 822.51
• IUPAC Name: 2-[[(2R)-2,3-di(icosa-2,4,6,8,10,12-hexaenoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCC=CC=CC=CC=CC=CC=CC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C=CC=CC=CC=CC=CC=CCCCCCCC
• InChI: InChI=1S/C48H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18-41,46H,6-17,42-45H2,1-5H3/p+1/t46-/m1/s1
• InChIKey: NBRFVNREUSTFCI-YACUFSJGSA-O
• XLogP: 11.68
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.09
LogP ≤ 5	11.68
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2,3-di(icosa-2,4,6,8,10,12-hexaenoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2,3-di(icosa-2,4,6,8,10,12-hexaenoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 151168003) is 2-[[(2R)-2,3-di(icosa-2,4,6,8,10,12-hexaenoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-2,3-di(icosa-2,4,6,8,10,12-hexaenoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-2,3-di(icosa-2,4,6,8,10,12-hexaenoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCC=CC=CC=CC=CC=CC=CC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C=CC=CC=CC=CC=CC=CCCCCCCC.

What is the InChIKey of 2-[[(2R)-2,3-di(icosa-2,4,6,8,10,12-hexaenoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is NBRFVNREUSTFCI-YACUFSJGSA-O. The full InChI is InChI=1S/C48H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18-41,46H,6-17,42-45H2,1-5H3/p+1/t46-/m1/s1.

What are the key properties of 2-[[(2R)-2,3-di(icosa-2,4,6,8,10,12-hexaenoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-2,3-di(icosa-2,4,6,8,10,12-hexaenoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 823.09 g/mol, XLogP of 11.68, 34 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2,3-di(icosa-2,4,6,8,10,12-hexaenoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 151168003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).