[1-carboxy-3-[3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]propyl]-trimethylazanium

C59H102NO7+ — CID 134739268

About [1-carboxy-3-[3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]propyl]-trimethylazanium (PubChem CID 134739268) has the molecular formula C59H102NO7+ and a molecular weight of 937.46 g/mol. Its IUPAC name is [1-carboxy-3-[3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]propyl]-trimethylazanium
• PubChem CID: 134739268
• Molecular Formula: C59H102NO7+
• Molecular Weight: 937.46 g/mol
• Exact Mass: 936.77
• IUPAC Name: [1-carboxy-3-[3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]propyl]-trimethylazanium
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC/C=C/C/C=C/CC
• InChI: InChI=1S/C59H101NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-33-35-37-39-41-43-45-47-49-57(61)66-54-55(53-65-52-51-56(59(63)64)60(3,4)5)67-58(62)50-48-46-44-42-40-38-36-34-32-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20,22,26,28,31,33,55-56H,6-7,12-13,18-19,21,23-25,27,29-30,32,34-54H2,1-5H3/p+1/b10-8+,11-9+,16-14+,17-15+,22-20+,28-26+,33-31+
• InChIKey: ISRJPTYUSKEUQV-WWNLIYAKSA-O
• XLogP: 16.03
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.46
LogP ≤ 5	16.03
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-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]propyl]-trimethylazanium (CID 134739268) is [1-carboxy-3-[3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]propyl]-trimethylazanium.

What is the SMILES notation for [1-carboxy-3-[3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]propyl]-trimethylazanium?

The canonical SMILES for [1-carboxy-3-[3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]propyl]-trimethylazanium is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC/C=C/C/C=C/CC.

What is the InChIKey of [1-carboxy-3-[3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]propyl]-trimethylazanium?

The InChIKey is ISRJPTYUSKEUQV-WWNLIYAKSA-O. The full InChI is InChI=1S/C59H101NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-33-35-37-39-41-43-45-47-49-57(61)66-54-55(53-65-52-51-56(59(63)64)60(3,4)5)67-58(62)50-48-46-44-42-40-38-36-34-32-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20,22,26,28,31,33,55-56H,6-7,12-13,18-19,21,23-25,27,29-30,32,34-54H2,1-5H3/p+1/b10-8+,11-9+,16-14+,17-15+,22-20+,28-26+,33-31+.

What are the key properties of [1-carboxy-3-[3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]propyl]-trimethylazanium?

[1-carboxy-3-[3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]propyl]-trimethylazanium has a molecular weight of 937.46 g/mol, XLogP of 16.03, 48 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carboxy-3-[3-[(10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134739268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).