[1-carboxy-3-[3-[(E)-pentadec-9-enoyl]oxy-2-[(6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoyl]oxypropoxy]propyl]-trimethylazanium

C49H84NO7+ — CID 134717639

About [1-carboxy-3-[3-[(E)-pentadec-9-enoyl]oxy-2-[(6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoyl]oxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[3-[(E)-pentadec-9-enoyl]oxy-2-[(6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoyl]oxypropoxy]propyl]-trimethylazanium (PubChem CID 134717639) has the molecular formula C49H84NO7+ and a molecular weight of 799.21 g/mol. Its IUPAC name is [1-carboxy-3-[3-[(E)-pentadec-9-enoyl]oxy-2-[(6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoyl]oxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[3-[(E)-pentadec-9-enoyl]oxy-2-[(6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoyl]oxypropoxy]propyl]-trimethylazanium
• PubChem CID: 134717639
• Molecular Formula: C49H84NO7+
• Molecular Weight: 799.21 g/mol
• Exact Mass: 798.62
• IUPAC Name: [1-carboxy-3-[3-[(E)-pentadec-9-enoyl]oxy-2-[(6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoyl]oxypropoxy]propyl]-trimethylazanium
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCC/C=C/CCCCC
• InChI: InChI=1S/C49H83NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-48(52)57-45(43-55-42-41-46(49(53)54)50(3,4)5)44-56-47(51)39-37-35-33-31-29-19-17-15-13-11-9-7-2/h14-17,20-21,23-24,26-27,30,32,45-46H,6-13,18-19,22,25,28-29,31,33-44H2,1-5H3/p+1/b16-14+,17-15+,21-20+,24-23+,27-26+,32-30+
• InChIKey: ACMLNSUFZMDJSL-NJNVANCDSA-O
• XLogP: 12.36
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.21
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 [1-carboxy-3-[3-[(E)-pentadec-9-enoyl]oxy-2-[(6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoyl]oxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[3-[(E)-pentadec-9-enoyl]oxy-2-[(6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoyl]oxypropoxy]propyl]-trimethylazanium (CID 134717639) is [1-carboxy-3-[3-[(E)-pentadec-9-enoyl]oxy-2-[(6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoyl]oxypropoxy]propyl]-trimethylazanium.

What is the SMILES notation for [1-carboxy-3-[3-[(E)-pentadec-9-enoyl]oxy-2-[(6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoyl]oxypropoxy]propyl]-trimethylazanium?

The canonical SMILES for [1-carboxy-3-[3-[(E)-pentadec-9-enoyl]oxy-2-[(6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoyl]oxypropoxy]propyl]-trimethylazanium is CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCC/C=C/CCCCC.

What is the InChIKey of [1-carboxy-3-[3-[(E)-pentadec-9-enoyl]oxy-2-[(6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoyl]oxypropoxy]propyl]-trimethylazanium?

The InChIKey is ACMLNSUFZMDJSL-NJNVANCDSA-O. The full InChI is InChI=1S/C49H83NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-48(52)57-45(43-55-42-41-46(49(53)54)50(3,4)5)44-56-47(51)39-37-35-33-31-29-19-17-15-13-11-9-7-2/h14-17,20-21,23-24,26-27,30,32,45-46H,6-13,18-19,22,25,28-29,31,33-44H2,1-5H3/p+1/b16-14+,17-15+,21-20+,24-23+,27-26+,32-30+.

What are the key properties of [1-carboxy-3-[3-[(E)-pentadec-9-enoyl]oxy-2-[(6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoyl]oxypropoxy]propyl]-trimethylazanium?

[1-carboxy-3-[3-[(E)-pentadec-9-enoyl]oxy-2-[(6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoyl]oxypropoxy]propyl]-trimethylazanium has a molecular weight of 799.21 g/mol, XLogP of 12.36, 39 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carboxy-3-[3-[(E)-pentadec-9-enoyl]oxy-2-[(6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoyl]oxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134717639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).