[3-carboxy-2-[(7E,10E,13E,16E)-3-hydroxydocosa-7,10,13,16-tetraenoyl]oxypropyl]-trimethylazanium

C29H50NO5+ — CID 156962496

About [3-carboxy-2-[(7E,10E,13E,16E)-3-hydroxydocosa-7,10,13,16-tetraenoyl]oxypropyl]-trimethylazanium

[3-carboxy-2-[(7E,10E,13E,16E)-3-hydroxydocosa-7,10,13,16-tetraenoyl]oxypropyl]-trimethylazanium (PubChem CID 156962496) has the molecular formula C29H50NO5+ and a molecular weight of 492.72 g/mol. Its IUPAC name is [3-carboxy-2-[(7E,10E,13E,16E)-3-hydroxydocosa-7,10,13,16-tetraenoyl]oxypropyl]-trimethylazanium.

Molecular Properties

• Compound Name: [3-carboxy-2-[(7E,10E,13E,16E)-3-hydroxydocosa-7,10,13,16-tetraenoyl]oxypropyl]-trimethylazanium
• PubChem CID: 156962496
• Molecular Formula: C29H50NO5+
• Molecular Weight: 492.72 g/mol
• Exact Mass: 492.37
• IUPAC Name: [3-carboxy-2-[(7E,10E,13E,16E)-3-hydroxydocosa-7,10,13,16-tetraenoyl]oxypropyl]-trimethylazanium
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(O)CC(=O)OC(CC(=O)O)C[N+](C)(C)C
• InChI: InChI=1S/C29H49NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(31)23-29(34)35-27(24-28(32)33)25-30(2,3)4/h9-10,12-13,15-16,18-19,26-27,31H,5-8,11,14,17,20-25H2,1-4H3/p+1/b10-9+,13-12+,16-15+,19-18+
• InChIKey: VNDDHCLZKGIEPZ-WFYBHXQRSA-O
• XLogP: 5.98
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.72
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(7E,10E,13E,16E)-3-hydroxydocosa-7,10,13,16-tetraenoyl]oxypropyl]-trimethylazanium?

The IUPAC name of [3-carboxy-2-[(7E,10E,13E,16E)-3-hydroxydocosa-7,10,13,16-tetraenoyl]oxypropyl]-trimethylazanium (CID 156962496) is [3-carboxy-2-[(7E,10E,13E,16E)-3-hydroxydocosa-7,10,13,16-tetraenoyl]oxypropyl]-trimethylazanium.

What is the SMILES notation for [3-carboxy-2-[(7E,10E,13E,16E)-3-hydroxydocosa-7,10,13,16-tetraenoyl]oxypropyl]-trimethylazanium?

The canonical SMILES for [3-carboxy-2-[(7E,10E,13E,16E)-3-hydroxydocosa-7,10,13,16-tetraenoyl]oxypropyl]-trimethylazanium is CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(O)CC(=O)OC(CC(=O)O)C[N+](C)(C)C.

What is the InChIKey of [3-carboxy-2-[(7E,10E,13E,16E)-3-hydroxydocosa-7,10,13,16-tetraenoyl]oxypropyl]-trimethylazanium?

The InChIKey is VNDDHCLZKGIEPZ-WFYBHXQRSA-O. The full InChI is InChI=1S/C29H49NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(31)23-29(34)35-27(24-28(32)33)25-30(2,3)4/h9-10,12-13,15-16,18-19,26-27,31H,5-8,11,14,17,20-25H2,1-4H3/p+1/b10-9+,13-12+,16-15+,19-18+.

What are the key properties of [3-carboxy-2-[(7E,10E,13E,16E)-3-hydroxydocosa-7,10,13,16-tetraenoyl]oxypropyl]-trimethylazanium?

[3-carboxy-2-[(7E,10E,13E,16E)-3-hydroxydocosa-7,10,13,16-tetraenoyl]oxypropyl]-trimethylazanium has a molecular weight of 492.72 g/mol, XLogP of 5.98, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-carboxy-2-[(7E,10E,13E,16E)-3-hydroxydocosa-7,10,13,16-tetraenoyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 156962496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).