4-[2-[(7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

C50H81NO7 — CID 134725586

About 4-[2-[(7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[2-[(7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134725586) has the molecular formula C50H81NO7 and a molecular weight of 808.20 g/mol. Its IUPAC name is 4-[2-[(7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[2-[(7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134725586
• Molecular Formula: C50H81NO7
• Molecular Weight: 808.20 g/mol
• Exact Mass: 807.60
• IUPAC Name: 4-[2-[(7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCC/C=C/C/C=C/CC
• InChI: InChI=1S/C50H81NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-49(53)58-46(44-56-43-42-47(50(54)55)51(3,4)5)45-57-48(52)40-38-36-34-32-30-19-17-15-13-11-9-7-2/h8-11,14-17,20-21,23-24,26-27,29,31,46-47H,6-7,12-13,18-19,22,25,28,30,32-45H2,1-5H3/b10-8+,11-9+,16-14+,17-15+,21-20+,24-23+,27-26+,31-29+
• InChIKey: CXJCHDYBDGKKNH-XLLVEMGESA-N
• XLogP: 10.96
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.20
LogP ≤ 5	10.96
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-[(7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[2-[(7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134725586) is 4-[2-[(7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[2-[(7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[2-[(7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCC/C=C/C/C=C/CC.

What is the InChIKey of 4-[2-[(7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is CXJCHDYBDGKKNH-XLLVEMGESA-N. The full InChI is InChI=1S/C50H81NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-49(53)58-46(44-56-43-42-47(50(54)55)51(3,4)5)45-57-48(52)40-38-36-34-32-30-19-17-15-13-11-9-7-2/h8-11,14-17,20-21,23-24,26-27,29,31,46-47H,6-7,12-13,18-19,22,25,28,30,32-45H2,1-5H3/b10-8+,11-9+,16-14+,17-15+,21-20+,24-23+,27-26+,31-29+.

What are the key properties of 4-[2-[(7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[2-[(7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 808.20 g/mol, XLogP of 10.96, 38 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(7E,10E,13E,16E,19E,22E)-pentacosa-7,10,13,16,19,22-hexaenoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134725586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).