[3-carboxy-2-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyl]oxypropyl]-trimethylazanium

C29H48NO4+ — CID 53477840

About [3-carboxy-2-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyl]oxypropyl]-trimethylazanium

[3-carboxy-2-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyl]oxypropyl]-trimethylazanium (PubChem CID 53477840) has the molecular formula C29H48NO4+ and a molecular weight of 474.71 g/mol. Its IUPAC name is [3-carboxy-2-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyl]oxypropyl]-trimethylazanium.

Molecular Properties

• Compound Name: [3-carboxy-2-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyl]oxypropyl]-trimethylazanium
• PubChem CID: 53477840
• Molecular Formula: C29H48NO4+
• Molecular Weight: 474.71 g/mol
• Exact Mass: 474.36
• IUPAC Name: [3-carboxy-2-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyl]oxypropyl]-trimethylazanium
• SMILES: CC/C=C/CC/C=C/C/C=C/CC/C=C/CC/C=C/CCC(=O)OC(CC(=O)O)C[N+](C)(C)C
• InChI: InChI=1S/C29H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h6-7,10-11,13-14,17-18,21-22,27H,5,8-9,12,15-16,19-20,23-26H2,1-4H3/p+1/b7-6+,11-10+,14-13+,18-17+,22-21+
• InChIKey: AOSDFVDGMYPTHD-NQXOOMTHSA-O
• XLogP: 6.78
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 20
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.71
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 [3-carboxy-2-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyl]oxypropyl]-trimethylazanium?

The IUPAC name of [3-carboxy-2-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyl]oxypropyl]-trimethylazanium (CID 53477840) is [3-carboxy-2-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyl]oxypropyl]-trimethylazanium.

What is the SMILES notation for [3-carboxy-2-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyl]oxypropyl]-trimethylazanium?

The canonical SMILES for [3-carboxy-2-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyl]oxypropyl]-trimethylazanium is CC/C=C/CC/C=C/C/C=C/CC/C=C/CC/C=C/CCC(=O)OC(CC(=O)O)C[N+](C)(C)C.

What is the InChIKey of [3-carboxy-2-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyl]oxypropyl]-trimethylazanium?

The InChIKey is AOSDFVDGMYPTHD-NQXOOMTHSA-O. The full InChI is InChI=1S/C29H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h6-7,10-11,13-14,17-18,21-22,27H,5,8-9,12,15-16,19-20,23-26H2,1-4H3/p+1/b7-6+,11-10+,14-13+,18-17+,22-21+.

What are the key properties of [3-carboxy-2-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyl]oxypropyl]-trimethylazanium?

[3-carboxy-2-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyl]oxypropyl]-trimethylazanium has a molecular weight of 474.71 g/mol, XLogP of 6.78, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-carboxy-2-[(4E,8E,12E,15E,19E)-docosa-4,8,12,15,19-pentaenoyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 53477840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).