2-[carboxy-[3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium

C50H86NO8+ — CID 164509553

About 2-[carboxy-[3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium

2-[carboxy-[3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium (PubChem CID 164509553) has the molecular formula C50H86NO8+ and a molecular weight of 829.24 g/mol. Its IUPAC name is 2-[carboxy-[3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[carboxy-[3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium
• PubChem CID: 164509553
• Molecular Formula: C50H86NO8+
• Molecular Weight: 829.24 g/mol
• Exact Mass: 828.63
• IUPAC Name: 2-[carboxy-[3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCC)COC(OCC[N+](C)(C)C)C(=O)O
• InChI: InChI=1S/C50H85NO8/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-48(53)59-46(45-58-50(49(54)55)56-43-42-51(3,4)5)44-57-47(52)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,23-24,26-27,46,50H,6-7,9,11-13,15,18,22,25,28-45H2,1-5H3/p+1/b10-8-,16-14-,19-17-,21-20-,24-23-,27-26-
• InChIKey: ZXZJKGVUXMURKE-PHMZLQAKSA-O
• XLogP: 12.33
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 41
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.24
LogP ≤ 5	12.33
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)-hexadec-9-enoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

The IUPAC name of 2-[carboxy-[3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium (CID 164509553) is 2-[carboxy-[3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium.

What is the SMILES notation for 2-[carboxy-[3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

The canonical SMILES for 2-[carboxy-[3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCC)COC(OCC[N+](C)(C)C)C(=O)O.

What is the InChIKey of 2-[carboxy-[3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

The InChIKey is ZXZJKGVUXMURKE-PHMZLQAKSA-O. The full InChI is InChI=1S/C50H85NO8/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-48(53)59-46(45-58-50(49(54)55)56-43-42-51(3,4)5)44-57-47(52)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,23-24,26-27,46,50H,6-7,9,11-13,15,18,22,25,28-45H2,1-5H3/p+1/b10-8-,16-14-,19-17-,21-20-,24-23-,27-26-.

What are the key properties of 2-[carboxy-[3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

2-[carboxy-[3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium has a molecular weight of 829.24 g/mol, XLogP of 12.33, 41 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxy-[3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium is sourced from PubChem (CID 164509553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).