[3-carboxy-2-[(5E,8E,11Z,14Z,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropyl]-trimethylazanium

C33H52NO4+ — CID 138284223

About [3-carboxy-2-[(5E,8E,11Z,14Z,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropyl]-trimethylazanium

[3-carboxy-2-[(5E,8E,11Z,14Z,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropyl]-trimethylazanium (PubChem CID 138284223) has the molecular formula C33H52NO4+ and a molecular weight of 526.78 g/mol. Its IUPAC name is [3-carboxy-2-[(5E,8E,11Z,14Z,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropyl]-trimethylazanium.

Molecular Properties

• Compound Name: [3-carboxy-2-[(5E,8E,11Z,14Z,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropyl]-trimethylazanium
• PubChem CID: 138284223
• Molecular Formula: C33H52NO4+
• Molecular Weight: 526.78 g/mol
• Exact Mass: 526.39
• IUPAC Name: [3-carboxy-2-[(5E,8E,11Z,14Z,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropyl]-trimethylazanium
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C\C/C=C\C/C=C/C/C=C/CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
• InChI: InChI=1S/C33H51NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33(37)38-31(29-32(35)36)30-34(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,24-25,31H,5,8,11,14,17,20,23,26-30H2,1-4H3/p+1/b7-6+,10-9+,13-12+,16-15-,19-18-,22-21+,25-24+
• InChIKey: VVZRJXJVFDOEAW-WRMISEQNSA-O
• XLogP: 7.89
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 22
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.78
LogP ≤ 5	7.89
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-[(5E,8E,11Z,14Z,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropyl]-trimethylazanium?

The IUPAC name of [3-carboxy-2-[(5E,8E,11Z,14Z,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropyl]-trimethylazanium (CID 138284223) is [3-carboxy-2-[(5E,8E,11Z,14Z,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropyl]-trimethylazanium.

What is the SMILES notation for [3-carboxy-2-[(5E,8E,11Z,14Z,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropyl]-trimethylazanium?

The canonical SMILES for [3-carboxy-2-[(5E,8E,11Z,14Z,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropyl]-trimethylazanium is CC/C=C/C/C=C/C/C=C/C/C=C\C/C=C\C/C=C/C/C=C/CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.

What is the InChIKey of [3-carboxy-2-[(5E,8E,11Z,14Z,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropyl]-trimethylazanium?

The InChIKey is VVZRJXJVFDOEAW-WRMISEQNSA-O. The full InChI is InChI=1S/C33H51NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33(37)38-31(29-32(35)36)30-34(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,24-25,31H,5,8,11,14,17,20,23,26-30H2,1-4H3/p+1/b7-6+,10-9+,13-12+,16-15-,19-18-,22-21+,25-24+.

What are the key properties of [3-carboxy-2-[(5E,8E,11Z,14Z,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropyl]-trimethylazanium?

[3-carboxy-2-[(5E,8E,11Z,14Z,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropyl]-trimethylazanium has a molecular weight of 526.78 g/mol, XLogP of 7.89, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-carboxy-2-[(5E,8E,11Z,14Z,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 138284223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).