[1-carboxy-3-[3-[(6E,9E)-dodeca-6,9-dienoyl]oxy-2-[(14E,17E,20E,23E)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]propyl]-trimethylazanium

C48H82NO7+ — CID 134777558

About [1-carboxy-3-[3-[(6E,9E)-dodeca-6,9-dienoyl]oxy-2-[(14E,17E,20E,23E)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[3-[(6E,9E)-dodeca-6,9-dienoyl]oxy-2-[(14E,17E,20E,23E)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]propyl]-trimethylazanium (PubChem CID 134777558) has the molecular formula C48H82NO7+ and a molecular weight of 785.18 g/mol. Its IUPAC name is [1-carboxy-3-[3-[(6E,9E)-dodeca-6,9-dienoyl]oxy-2-[(14E,17E,20E,23E)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[3-[(6E,9E)-dodeca-6,9-dienoyl]oxy-2-[(14E,17E,20E,23E)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]propyl]-trimethylazanium
• PubChem CID: 134777558
• Molecular Formula: C48H82NO7+
• Molecular Weight: 785.18 g/mol
• Exact Mass: 784.61
• IUPAC Name: [1-carboxy-3-[3-[(6E,9E)-dodeca-6,9-dienoyl]oxy-2-[(14E,17E,20E,23E)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]propyl]-trimethylazanium
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCC/C=C/C/C=C/CC
• InChI: InChI=1S/C48H81NO7/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-47(51)56-44(42-54-41-40-45(48(52)53)49(3,4)5)43-55-46(50)38-36-34-32-30-15-13-11-9-7-2/h8-11,14-16,18-19,21-22,30,44-45H,6-7,12-13,17,20,23-29,31-43H2,1-5H3/p+1/b10-8+,11-9+,16-14+,19-18+,22-21+,30-15+
• InChIKey: WYFIYAPENDBXAO-WSUUVMMMSA-O
• XLogP: 11.97
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.18
LogP ≤ 5	11.97
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-[(6E,9E)-dodeca-6,9-dienoyl]oxy-2-[(14E,17E,20E,23E)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[3-[(6E,9E)-dodeca-6,9-dienoyl]oxy-2-[(14E,17E,20E,23E)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]propyl]-trimethylazanium (CID 134777558) is [1-carboxy-3-[3-[(6E,9E)-dodeca-6,9-dienoyl]oxy-2-[(14E,17E,20E,23E)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]propyl]-trimethylazanium.

What is the SMILES notation for [1-carboxy-3-[3-[(6E,9E)-dodeca-6,9-dienoyl]oxy-2-[(14E,17E,20E,23E)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]propyl]-trimethylazanium?

The canonical SMILES for [1-carboxy-3-[3-[(6E,9E)-dodeca-6,9-dienoyl]oxy-2-[(14E,17E,20E,23E)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]propyl]-trimethylazanium is CC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCC/C=C/C/C=C/CC.

What is the InChIKey of [1-carboxy-3-[3-[(6E,9E)-dodeca-6,9-dienoyl]oxy-2-[(14E,17E,20E,23E)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]propyl]-trimethylazanium?

The InChIKey is WYFIYAPENDBXAO-WSUUVMMMSA-O. The full InChI is InChI=1S/C48H81NO7/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-47(51)56-44(42-54-41-40-45(48(52)53)49(3,4)5)43-55-46(50)38-36-34-32-30-15-13-11-9-7-2/h8-11,14-16,18-19,21-22,30,44-45H,6-7,12-13,17,20,23-29,31-43H2,1-5H3/p+1/b10-8+,11-9+,16-14+,19-18+,22-21+,30-15+.

What are the key properties of [1-carboxy-3-[3-[(6E,9E)-dodeca-6,9-dienoyl]oxy-2-[(14E,17E,20E,23E)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]propyl]-trimethylazanium?

[1-carboxy-3-[3-[(6E,9E)-dodeca-6,9-dienoyl]oxy-2-[(14E,17E,20E,23E)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]propyl]-trimethylazanium has a molecular weight of 785.18 g/mol, XLogP of 11.97, 38 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carboxy-3-[3-[(6E,9E)-dodeca-6,9-dienoyl]oxy-2-[(14E,17E,20E,23E)-hexacosa-14,17,20,23-tetraenoyl]oxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134777558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).