2-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C49H81NO8P+ — CID 134735296

About 2-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134735296) has the molecular formula C49H81NO8P+ and a molecular weight of 843.16 g/mol. Its IUPAC name is 2-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134735296
• Molecular Formula: C49H81NO8P+
• Molecular Weight: 843.16 g/mol
• Exact Mass: 842.57
• IUPAC Name: 2-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C49H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50(3,4)5)58-49(52)42-40-38-36-34-32-29-19-17-15-13-11-9-7-2/h8-11,13-17,19-21,23-24,26-27,29,32,47H,6-7,12,18,22,25,28,30-31,33-46H2,1-5H3/p+1/b10-8+,11-9+,15-13+,16-14+,19-17+,21-20+,24-23+,27-26+,32-29+
• InChIKey: HIJTWQWSGWBZMB-KVWBJRARSA-O
• XLogP: 12.74
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.16
LogP ≤ 5	12.74
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134735296) is 2-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is HIJTWQWSGWBZMB-KVWBJRARSA-O. The full InChI is InChI=1S/C49H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50(3,4)5)58-49(52)42-40-38-36-34-32-29-19-17-15-13-11-9-7-2/h8-11,13-17,19-21,23-24,26-27,29,32,47H,6-7,12,18,22,25,28,30-31,33-46H2,1-5H3/p+1/b10-8+,11-9+,15-13+,16-14+,19-17+,21-20+,24-23+,27-26+,32-29+.

What are the key properties of 2-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 843.16 g/mol, XLogP of 12.74, 38 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134735296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).