4-[2-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

C59H93NO7 — CID 134768865

About 4-[2-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[2-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134768865) has the molecular formula C59H93NO7 and a molecular weight of 928.39 g/mol. Its IUPAC name is 4-[2-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[2-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134768865
• Molecular Formula: C59H93NO7
• Molecular Weight: 928.39 g/mol
• Exact Mass: 927.70
• IUPAC Name: 4-[2-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC
• InChI: InChI=1S/C59H93NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-58(62)67-55(53-65-52-51-56(59(63)64)60(3,4)5)54-66-57(61)49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-35,39,41,55-56H,6-7,12-13,18-19,24-25,30-31,36-38,40,42-54H2,1-5H3/b10-8+,11-9+,16-14+,17-15+,22-20+,23-21+,28-26+,29-27+,34-32+,35-33+,41-39+
• InChIKey: TVGLEYNQFCQRFM-ZYZUULMESA-N
• XLogP: 13.80
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 44
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.39
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	0
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[2-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134768865) is 4-[2-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[2-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[2-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC.

What is the InChIKey of 4-[2-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is TVGLEYNQFCQRFM-ZYZUULMESA-N. The full InChI is InChI=1S/C59H93NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-58(62)67-55(53-65-52-51-56(59(63)64)60(3,4)5)54-66-57(61)49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-35,39,41,55-56H,6-7,12-13,18-19,24-25,30-31,36-38,40,42-54H2,1-5H3/b10-8+,11-9+,16-14+,17-15+,22-20+,23-21+,28-26+,29-27+,34-32+,35-33+,41-39+.

What are the key properties of 4-[2-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[2-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 928.39 g/mol, XLogP of 13.80, 44 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxy-3-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134768865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).