[1-carboxy-3-[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-tricosanoyloxypropoxy]propyl]-trimethylazanium

C49H88NO7+ — CID 134777023

About [1-carboxy-3-[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-tricosanoyloxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-tricosanoyloxypropoxy]propyl]-trimethylazanium (PubChem CID 134777023) has the molecular formula C49H88NO7+ and a molecular weight of 803.24 g/mol. Its IUPAC name is [1-carboxy-3-[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-tricosanoyloxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-tricosanoyloxypropoxy]propyl]-trimethylazanium
• PubChem CID: 134777023
• Molecular Formula: C49H88NO7+
• Molecular Weight: 803.24 g/mol
• Exact Mass: 802.66
• IUPAC Name: [1-carboxy-3-[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-tricosanoyloxypropoxy]propyl]-trimethylazanium
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H87NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-29-31-33-35-37-39-47(51)56-44-45(43-55-42-41-46(49(53)54)50(3,4)5)57-48(52)40-38-36-34-32-30-27-19-17-15-13-11-9-7-2/h9,11,13,15,17,19,27,30,45-46H,6-8,10,12,14,16,18,20-26,28-29,31-44H2,1-5H3/p+1/b11-9+,15-13+,19-17+,30-27+
• InChIKey: WSVYVXAFYNUICS-GCYQHYRZSA-O
• XLogP: 12.80
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 41
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.24
LogP ≤ 5	12.80
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-[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-tricosanoyloxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-tricosanoyloxypropoxy]propyl]-trimethylazanium (CID 134777023) is [1-carboxy-3-[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-tricosanoyloxypropoxy]propyl]-trimethylazanium.

What is the SMILES notation for [1-carboxy-3-[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-tricosanoyloxypropoxy]propyl]-trimethylazanium?

The canonical SMILES for [1-carboxy-3-[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-tricosanoyloxypropoxy]propyl]-trimethylazanium is CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-carboxy-3-[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-tricosanoyloxypropoxy]propyl]-trimethylazanium?

The InChIKey is WSVYVXAFYNUICS-GCYQHYRZSA-O. The full InChI is InChI=1S/C49H87NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-29-31-33-35-37-39-47(51)56-44-45(43-55-42-41-46(49(53)54)50(3,4)5)57-48(52)40-38-36-34-32-30-27-19-17-15-13-11-9-7-2/h9,11,13,15,17,19,27,30,45-46H,6-8,10,12,14,16,18,20-26,28-29,31-44H2,1-5H3/p+1/b11-9+,15-13+,19-17+,30-27+.

What are the key properties of [1-carboxy-3-[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-tricosanoyloxypropoxy]propyl]-trimethylazanium?

[1-carboxy-3-[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-tricosanoyloxypropoxy]propyl]-trimethylazanium has a molecular weight of 803.24 g/mol, XLogP of 12.80, 41 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carboxy-3-[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-tricosanoyloxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134777023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).