[3-hexadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-icosa-4,7,10,13,16-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H78NO8P — CID 134764084

About [3-hexadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-icosa-4,7,10,13,16-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-hexadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-icosa-4,7,10,13,16-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134764084) has the molecular formula C44H78NO8P and a molecular weight of 780.08 g/mol. Its IUPAC name is [3-hexadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-icosa-4,7,10,13,16-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-hexadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-icosa-4,7,10,13,16-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134764084
• Molecular Formula: C44H78NO8P
• Molecular Weight: 780.08 g/mol
• Exact Mass: 779.55
• IUPAC Name: [3-hexadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-icosa-4,7,10,13,16-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h10,12,16,18,21-22,25,27,31,33,42H,6-9,11,13-15,17,19-20,23-24,26,28-30,32,34-41H2,1-5H3/b12-10-,18-16-,22-21-,27-25-,33-31-
• InChIKey: RKFHFBWDNSYADY-SNIIIARXSA-N
• XLogP: 11.05
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.08
LogP ≤ 5	11.05
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 [3-hexadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-icosa-4,7,10,13,16-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-hexadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-icosa-4,7,10,13,16-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134764084) is [3-hexadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-icosa-4,7,10,13,16-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-hexadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-icosa-4,7,10,13,16-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-hexadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-icosa-4,7,10,13,16-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [3-hexadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-icosa-4,7,10,13,16-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is RKFHFBWDNSYADY-SNIIIARXSA-N. The full InChI is InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h10,12,16,18,21-22,25,27,31,33,42H,6-9,11,13-15,17,19-20,23-24,26,28-30,32,34-41H2,1-5H3/b12-10-,18-16-,22-21-,27-25-,33-31-.

What are the key properties of [3-hexadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-icosa-4,7,10,13,16-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-hexadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-icosa-4,7,10,13,16-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 780.08 g/mol, XLogP of 11.05, 37 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hexadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-icosa-4,7,10,13,16-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134764084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).