[1-carboxy-3-[2-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(13E,16E,19E,22E)-pentacosa-13,16,19,22-tetraenoyl]oxypropoxy]propyl]-trimethylazanium

C54H90NO7+ — CID 134784328

About [1-carboxy-3-[2-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(13E,16E,19E,22E)-pentacosa-13,16,19,22-tetraenoyl]oxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[2-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(13E,16E,19E,22E)-pentacosa-13,16,19,22-tetraenoyl]oxypropoxy]propyl]-trimethylazanium (PubChem CID 134784328) has the molecular formula C54H90NO7+ and a molecular weight of 865.31 g/mol. Its IUPAC name is [1-carboxy-3-[2-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(13E,16E,19E,22E)-pentacosa-13,16,19,22-tetraenoyl]oxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[2-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(13E,16E,19E,22E)-pentacosa-13,16,19,22-tetraenoyl]oxypropoxy]propyl]-trimethylazanium
• PubChem CID: 134784328
• Molecular Formula: C54H90NO7+
• Molecular Weight: 865.31 g/mol
• Exact Mass: 864.67
• IUPAC Name: [1-carboxy-3-[2-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(13E,16E,19E,22E)-pentacosa-13,16,19,22-tetraenoyl]oxypropoxy]propyl]-trimethylazanium
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCC/C=C/C/C=C/C/C=C/C/C=C/CC
• InChI: InChI=1S/C54H89NO7/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-32-34-36-38-40-42-44-52(56)61-49-50(48-60-47-46-51(54(58)59)55(3,4)5)62-53(57)45-43-41-39-37-35-33-30-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,25-26,33,35,50-51H,6-7,12-13,18-19,24,27-32,34,36-49H2,1-5H3/p+1/b10-8+,11-9+,16-14+,17-15+,22-20+,23-21+,26-25+,35-33+
• InChIKey: ZJINNNRQZNJOOU-RFTZIVTBSA-O
• XLogP: 13.86
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.31
LogP ≤ 5	13.86
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-[2-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(13E,16E,19E,22E)-pentacosa-13,16,19,22-tetraenoyl]oxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[2-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(13E,16E,19E,22E)-pentacosa-13,16,19,22-tetraenoyl]oxypropoxy]propyl]-trimethylazanium (CID 134784328) is [1-carboxy-3-[2-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(13E,16E,19E,22E)-pentacosa-13,16,19,22-tetraenoyl]oxypropoxy]propyl]-trimethylazanium.

What is the SMILES notation for [1-carboxy-3-[2-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(13E,16E,19E,22E)-pentacosa-13,16,19,22-tetraenoyl]oxypropoxy]propyl]-trimethylazanium?

The canonical SMILES for [1-carboxy-3-[2-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(13E,16E,19E,22E)-pentacosa-13,16,19,22-tetraenoyl]oxypropoxy]propyl]-trimethylazanium is CC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCC/C=C/C/C=C/C/C=C/C/C=C/CC.

What is the InChIKey of [1-carboxy-3-[2-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(13E,16E,19E,22E)-pentacosa-13,16,19,22-tetraenoyl]oxypropoxy]propyl]-trimethylazanium?

The InChIKey is ZJINNNRQZNJOOU-RFTZIVTBSA-O. The full InChI is InChI=1S/C54H89NO7/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-32-34-36-38-40-42-44-52(56)61-49-50(48-60-47-46-51(54(58)59)55(3,4)5)62-53(57)45-43-41-39-37-35-33-30-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,25-26,33,35,50-51H,6-7,12-13,18-19,24,27-32,34,36-49H2,1-5H3/p+1/b10-8+,11-9+,16-14+,17-15+,22-20+,23-21+,26-25+,35-33+.

What are the key properties of [1-carboxy-3-[2-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(13E,16E,19E,22E)-pentacosa-13,16,19,22-tetraenoyl]oxypropoxy]propyl]-trimethylazanium?

[1-carboxy-3-[2-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(13E,16E,19E,22E)-pentacosa-13,16,19,22-tetraenoyl]oxypropoxy]propyl]-trimethylazanium has a molecular weight of 865.31 g/mol, XLogP of 13.86, 42 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carboxy-3-[2-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxy-3-[(13E,16E,19E,22E)-pentacosa-13,16,19,22-tetraenoyl]oxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134784328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).