2-[carboxy-[3-[(Z)-hexacos-15-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium

C54H96NO8+ — CID 164505371

About 2-[carboxy-[3-[(Z)-hexacos-15-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium

2-[carboxy-[3-[(Z)-hexacos-15-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium (PubChem CID 164505371) has the molecular formula C54H96NO8+ and a molecular weight of 887.36 g/mol. Its IUPAC name is 2-[carboxy-[3-[(Z)-hexacos-15-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[carboxy-[3-[(Z)-hexacos-15-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium
• PubChem CID: 164505371
• Molecular Formula: C54H96NO8+
• Molecular Weight: 887.36 g/mol
• Exact Mass: 886.71
• IUPAC Name: 2-[carboxy-[3-[(Z)-hexacos-15-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)O
• InChI: InChI=1S/C54H95NO8/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-32-34-36-38-40-42-44-51(56)61-48-50(49-62-54(53(58)59)60-47-46-55(3,4)5)63-52(57)45-43-41-39-37-35-33-30-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23-24,30,35,37,50,54H,6-8,10,12-14,16,18-20,22,25-29,31-34,36,38-49H2,1-5H3/p+1/b11-9-,17-15-,24-23-,30-21-,37-35-
• InChIKey: ZPVXRXWSYBODJO-SBTRLWJASA-O
• XLogP: 14.12
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 46
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.36
LogP ≤ 5	14.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 2-[carboxy-[3-[(Z)-hexacos-15-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

The IUPAC name of 2-[carboxy-[3-[(Z)-hexacos-15-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium (CID 164505371) is 2-[carboxy-[3-[(Z)-hexacos-15-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium.

What is the SMILES notation for 2-[carboxy-[3-[(Z)-hexacos-15-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

The canonical SMILES for 2-[carboxy-[3-[(Z)-hexacos-15-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)O.

What is the InChIKey of 2-[carboxy-[3-[(Z)-hexacos-15-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

The InChIKey is ZPVXRXWSYBODJO-SBTRLWJASA-O. The full InChI is InChI=1S/C54H95NO8/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-32-34-36-38-40-42-44-51(56)61-48-50(49-62-54(53(58)59)60-47-46-55(3,4)5)63-52(57)45-43-41-39-37-35-33-30-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23-24,30,35,37,50,54H,6-8,10,12-14,16,18-20,22,25-29,31-34,36,38-49H2,1-5H3/p+1/b11-9-,17-15-,24-23-,30-21-,37-35-.

What are the key properties of 2-[carboxy-[3-[(Z)-hexacos-15-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

2-[carboxy-[3-[(Z)-hexacos-15-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium has a molecular weight of 887.36 g/mol, XLogP of 14.12, 46 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxy-[3-[(Z)-hexacos-15-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium is sourced from PubChem (CID 164505371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).