[1-carboxy-3-[2-hydroxy-3-[(9E,12E,15E,18E)-tetracosa-9,12,15,18-tetraenoyl]oxypropoxy]propyl]-trimethylazanium

C34H60NO6+ — CID 134719034

About [1-carboxy-3-[2-hydroxy-3-[(9E,12E,15E,18E)-tetracosa-9,12,15,18-tetraenoyl]oxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[2-hydroxy-3-[(9E,12E,15E,18E)-tetracosa-9,12,15,18-tetraenoyl]oxypropoxy]propyl]-trimethylazanium (PubChem CID 134719034) has the molecular formula C34H60NO6+ and a molecular weight of 578.86 g/mol. Its IUPAC name is [1-carboxy-3-[2-hydroxy-3-[(9E,12E,15E,18E)-tetracosa-9,12,15,18-tetraenoyl]oxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[2-hydroxy-3-[(9E,12E,15E,18E)-tetracosa-9,12,15,18-tetraenoyl]oxypropoxy]propyl]-trimethylazanium
• PubChem CID: 134719034
• Molecular Formula: C34H60NO6+
• Molecular Weight: 578.86 g/mol
• Exact Mass: 578.44
• IUPAC Name: [1-carboxy-3-[2-hydroxy-3-[(9E,12E,15E,18E)-tetracosa-9,12,15,18-tetraenoyl]oxypropoxy]propyl]-trimethylazanium
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC(O)COCCC(C(=O)O)[N+](C)(C)C
• InChI: InChI=1S/C34H59NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-33(37)41-30-31(36)29-40-28-27-32(34(38)39)35(2,3)4/h9-10,12-13,15-16,18-19,31-32,36H,5-8,11,14,17,20-30H2,1-4H3/p+1/b10-9+,13-12+,16-15+,19-18+
• InChIKey: APNXJGZWNLMQDV-WFYBHXQRSA-O
• XLogP: 7.16
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 27
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.86
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[2-hydroxy-3-[(9E,12E,15E,18E)-tetracosa-9,12,15,18-tetraenoyl]oxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[2-hydroxy-3-[(9E,12E,15E,18E)-tetracosa-9,12,15,18-tetraenoyl]oxypropoxy]propyl]-trimethylazanium (CID 134719034) is [1-carboxy-3-[2-hydroxy-3-[(9E,12E,15E,18E)-tetracosa-9,12,15,18-tetraenoyl]oxypropoxy]propyl]-trimethylazanium.

What is the SMILES notation for [1-carboxy-3-[2-hydroxy-3-[(9E,12E,15E,18E)-tetracosa-9,12,15,18-tetraenoyl]oxypropoxy]propyl]-trimethylazanium?

The canonical SMILES for [1-carboxy-3-[2-hydroxy-3-[(9E,12E,15E,18E)-tetracosa-9,12,15,18-tetraenoyl]oxypropoxy]propyl]-trimethylazanium is CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC(O)COCCC(C(=O)O)[N+](C)(C)C.

What is the InChIKey of [1-carboxy-3-[2-hydroxy-3-[(9E,12E,15E,18E)-tetracosa-9,12,15,18-tetraenoyl]oxypropoxy]propyl]-trimethylazanium?

The InChIKey is APNXJGZWNLMQDV-WFYBHXQRSA-O. The full InChI is InChI=1S/C34H59NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-33(37)41-30-31(36)29-40-28-27-32(34(38)39)35(2,3)4/h9-10,12-13,15-16,18-19,31-32,36H,5-8,11,14,17,20-30H2,1-4H3/p+1/b10-9+,13-12+,16-15+,19-18+.

What are the key properties of [1-carboxy-3-[2-hydroxy-3-[(9E,12E,15E,18E)-tetracosa-9,12,15,18-tetraenoyl]oxypropoxy]propyl]-trimethylazanium?

[1-carboxy-3-[2-hydroxy-3-[(9E,12E,15E,18E)-tetracosa-9,12,15,18-tetraenoyl]oxypropoxy]propyl]-trimethylazanium has a molecular weight of 578.86 g/mol, XLogP of 7.16, 27 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carboxy-3-[2-hydroxy-3-[(9E,12E,15E,18E)-tetracosa-9,12,15,18-tetraenoyl]oxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134719034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).