[1-carboxy-3-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]propyl]-trimethylazanium

C51H90NO7+ — CID 134735798

About [1-carboxy-3-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]propyl]-trimethylazanium (PubChem CID 134735798) has the molecular formula C51H90NO7+ and a molecular weight of 829.28 g/mol. Its IUPAC name is [1-carboxy-3-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]propyl]-trimethylazanium
• PubChem CID: 134735798
• Molecular Formula: C51H90NO7+
• Molecular Weight: 829.28 g/mol
• Exact Mass: 828.67
• IUPAC Name: [1-carboxy-3-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]propyl]-trimethylazanium
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC/C=C/C/C=C/CC
• InChI: InChI=1S/C51H89NO7/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-32-34-36-38-40-42-50(54)59-47(45-57-44-43-48(51(55)56)52(3,4)5)46-58-49(53)41-39-37-35-33-31-29-21-19-17-15-13-11-9-7-2/h8-11,14-17,21,29,47-48H,6-7,12-13,18-20,22-28,30-46H2,1-5H3/p+1/b10-8+,11-9+,16-14+,17-15+,29-21+
• InChIKey: HMUUNRDTPIZDGC-BERLJZBLSA-O
• XLogP: 13.36
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.28
LogP ≤ 5	13.36
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': '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-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]propyl]-trimethylazanium (CID 134735798) is [1-carboxy-3-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]propyl]-trimethylazanium.

What is the SMILES notation for [1-carboxy-3-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]propyl]-trimethylazanium?

The canonical SMILES for [1-carboxy-3-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]propyl]-trimethylazanium is CC/C=C/C/C=C/C/C=C/CCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC/C=C/C/C=C/CC.

What is the InChIKey of [1-carboxy-3-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]propyl]-trimethylazanium?

The InChIKey is HMUUNRDTPIZDGC-BERLJZBLSA-O. The full InChI is InChI=1S/C51H89NO7/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-32-34-36-38-40-42-50(54)59-47(45-57-44-43-48(51(55)56)52(3,4)5)46-58-49(53)41-39-37-35-33-31-29-21-19-17-15-13-11-9-7-2/h8-11,14-17,21,29,47-48H,6-7,12-13,18-20,22-28,30-46H2,1-5H3/p+1/b10-8+,11-9+,16-14+,17-15+,29-21+.

What are the key properties of [1-carboxy-3-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]propyl]-trimethylazanium?

[1-carboxy-3-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]propyl]-trimethylazanium has a molecular weight of 829.28 g/mol, XLogP of 13.36, 42 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carboxy-3-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(18E,21E)-tetracosa-18,21-dienoyl]oxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134735798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).