[1-carboxy-3-[3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-2-undecanoyloxypropoxy]propyl]-trimethylazanium

C41H68NO7+ — CID 134757326

About [1-carboxy-3-[3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-2-undecanoyloxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-2-undecanoyloxypropoxy]propyl]-trimethylazanium (PubChem CID 134757326) has the molecular formula C41H68NO7+ and a molecular weight of 687.00 g/mol. Its IUPAC name is [1-carboxy-3-[3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-2-undecanoyloxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-2-undecanoyloxypropoxy]propyl]-trimethylazanium
• PubChem CID: 134757326
• Molecular Formula: C41H68NO7+
• Molecular Weight: 687.00 g/mol
• Exact Mass: 686.50
• IUPAC Name: [1-carboxy-3-[3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-2-undecanoyloxypropoxy]propyl]-trimethylazanium
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCCC
• InChI: InChI=1S/C41H67NO7/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-26-27-29-31-39(43)48-36-37(35-47-34-33-38(41(45)46)42(3,4)5)49-40(44)32-30-28-25-15-13-11-9-7-2/h8,10,12,14,16-23,37-38H,6-7,9,11,13,15,24-36H2,1-5H3/p+1/b10-8+,14-12+,17-16+,19-18+,21-20+,23-22+
• InChIKey: PBOPRSARQPUSPG-UIKCKPBCSA-O
• XLogP: 9.24
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 31
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.00
LogP ≤ 5	9.24
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-3-[3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-2-undecanoyloxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-2-undecanoyloxypropoxy]propyl]-trimethylazanium (CID 134757326) is [1-carboxy-3-[3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-2-undecanoyloxypropoxy]propyl]-trimethylazanium.

What is the SMILES notation for [1-carboxy-3-[3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-2-undecanoyloxypropoxy]propyl]-trimethylazanium?

The canonical SMILES for [1-carboxy-3-[3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-2-undecanoyloxypropoxy]propyl]-trimethylazanium is CC/C=C/C=C/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCCC.

What is the InChIKey of [1-carboxy-3-[3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-2-undecanoyloxypropoxy]propyl]-trimethylazanium?

The InChIKey is PBOPRSARQPUSPG-UIKCKPBCSA-O. The full InChI is InChI=1S/C41H67NO7/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-26-27-29-31-39(43)48-36-37(35-47-34-33-38(41(45)46)42(3,4)5)49-40(44)32-30-28-25-15-13-11-9-7-2/h8,10,12,14,16-23,37-38H,6-7,9,11,13,15,24-36H2,1-5H3/p+1/b10-8+,14-12+,17-16+,19-18+,21-20+,23-22+.

What are the key properties of [1-carboxy-3-[3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-2-undecanoyloxypropoxy]propyl]-trimethylazanium?

[1-carboxy-3-[3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-2-undecanoyloxypropoxy]propyl]-trimethylazanium has a molecular weight of 687.00 g/mol, XLogP of 9.24, 31 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carboxy-3-[3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-2-undecanoyloxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134757326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).