2-[[(2R)-3-dodecanoyloxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C40H77NO8P+ — CID 134754875

About 2-[[(2R)-3-dodecanoyloxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-dodecanoyloxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134754875) has the molecular formula C40H77NO8P+ and a molecular weight of 731.03 g/mol. Its IUPAC name is 2-[[(2R)-3-dodecanoyloxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-3-dodecanoyloxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134754875
• Molecular Formula: C40H77NO8P+
• Molecular Weight: 731.03 g/mol
• Exact Mass: 730.54
• IUPAC Name: 2-[[(2R)-3-dodecanoyloxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCC/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-15-13-11-9-7-2/h21-22,25,27,38H,6-20,23-24,26,28-37H2,1-5H3/p+1/b22-21+,27-25+/t38-/m1/s1
• InChIKey: OFHSCSHDKVJJTH-LDWFUKLGSA-O
• XLogP: 10.80
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.03
LogP ≤ 5	10.80
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)-3-dodecanoyloxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-3-dodecanoyloxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134754875) is 2-[[(2R)-3-dodecanoyloxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-3-dodecanoyloxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-3-dodecanoyloxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCC/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[(2R)-3-dodecanoyloxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is OFHSCSHDKVJJTH-LDWFUKLGSA-O. The full InChI is InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-15-13-11-9-7-2/h21-22,25,27,38H,6-20,23-24,26,28-37H2,1-5H3/p+1/b22-21+,27-25+/t38-/m1/s1.

What are the key properties of 2-[[(2R)-3-dodecanoyloxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-3-dodecanoyloxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 731.03 g/mol, XLogP of 10.80, 36 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-3-dodecanoyloxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134754875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).