2-[carboxy-[3-hexacosanoyloxy-2-[(Z)-tridec-9-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium

C49H94NO8+ — CID 164510056

About 2-[carboxy-[3-hexacosanoyloxy-2-[(Z)-tridec-9-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium

2-[carboxy-[3-hexacosanoyloxy-2-[(Z)-tridec-9-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium (PubChem CID 164510056) has the molecular formula C49H94NO8+ and a molecular weight of 825.29 g/mol. Its IUPAC name is 2-[carboxy-[3-hexacosanoyloxy-2-[(Z)-tridec-9-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[carboxy-[3-hexacosanoyloxy-2-[(Z)-tridec-9-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium
• PubChem CID: 164510056
• Molecular Formula: C49H94NO8+
• Molecular Weight: 825.29 g/mol
• Exact Mass: 824.70
• IUPAC Name: 2-[carboxy-[3-hexacosanoyloxy-2-[(Z)-tridec-9-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium
• SMILES: CCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)O
• InChI: InChI=1S/C49H93NO8/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-32-33-35-37-39-46(51)56-43-45(44-57-49(48(53)54)55-42-41-50(3,4)5)58-47(52)40-38-36-34-31-17-15-13-11-9-7-2/h11,13,45,49H,6-10,12,14-44H2,1-5H3/p+1/b13-11-
• InChIKey: ZYZAAFYGSYCNNQ-QBFSEMIESA-O
• XLogP: 13.06
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 45
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.29
LogP ≤ 5	13.06
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-hexacosanoyloxy-2-[(Z)-tridec-9-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

The IUPAC name of 2-[carboxy-[3-hexacosanoyloxy-2-[(Z)-tridec-9-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium (CID 164510056) is 2-[carboxy-[3-hexacosanoyloxy-2-[(Z)-tridec-9-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium.

What is the SMILES notation for 2-[carboxy-[3-hexacosanoyloxy-2-[(Z)-tridec-9-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

The canonical SMILES for 2-[carboxy-[3-hexacosanoyloxy-2-[(Z)-tridec-9-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium is CCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)O.

What is the InChIKey of 2-[carboxy-[3-hexacosanoyloxy-2-[(Z)-tridec-9-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

The InChIKey is ZYZAAFYGSYCNNQ-QBFSEMIESA-O. The full InChI is InChI=1S/C49H93NO8/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-32-33-35-37-39-46(51)56-43-45(44-57-49(48(53)54)55-42-41-50(3,4)5)58-47(52)40-38-36-34-31-17-15-13-11-9-7-2/h11,13,45,49H,6-10,12,14-44H2,1-5H3/p+1/b13-11-.

What are the key properties of 2-[carboxy-[3-hexacosanoyloxy-2-[(Z)-tridec-9-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

2-[carboxy-[3-hexacosanoyloxy-2-[(Z)-tridec-9-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium has a molecular weight of 825.29 g/mol, XLogP of 13.06, 45 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxy-[3-hexacosanoyloxy-2-[(Z)-tridec-9-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium is sourced from PubChem (CID 164510056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).