[1-carboxy-3-[3-henicosanoyloxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium

C49H90NO7+ — CID 134782321

About [1-carboxy-3-[3-henicosanoyloxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[3-henicosanoyloxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium (PubChem CID 134782321) has the molecular formula C49H90NO7+ and a molecular weight of 805.26 g/mol. Its IUPAC name is [1-carboxy-3-[3-henicosanoyloxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[3-henicosanoyloxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium
• PubChem CID: 134782321
• Molecular Formula: C49H90NO7+
• Molecular Weight: 805.26 g/mol
• Exact Mass: 804.67
• IUPAC Name: [1-carboxy-3-[3-henicosanoyloxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium
• SMILES: CC/C=C/C=C/C=C/CCCCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H89NO7/c1-6-8-10-12-14-16-18-20-22-23-24-26-27-29-31-33-35-37-39-47(51)56-44-45(43-55-42-41-46(49(53)54)50(3,4)5)57-48(52)40-38-36-34-32-30-28-25-21-19-17-15-13-11-9-7-2/h9,11,13,15,17,19,45-46H,6-8,10,12,14,16,18,20-44H2,1-5H3/p+1/b11-9+,15-13+,19-17+
• InChIKey: YRBIDXNLMACNBS-XYZRETOESA-O
• XLogP: 13.03
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.26
LogP ≤ 5	13.03
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-3-[3-henicosanoyloxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[3-henicosanoyloxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium (CID 134782321) is [1-carboxy-3-[3-henicosanoyloxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium.

What is the SMILES notation for [1-carboxy-3-[3-henicosanoyloxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium?

The canonical SMILES for [1-carboxy-3-[3-henicosanoyloxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium is CC/C=C/C=C/C=C/CCCCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-carboxy-3-[3-henicosanoyloxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium?

The InChIKey is YRBIDXNLMACNBS-XYZRETOESA-O. The full InChI is InChI=1S/C49H89NO7/c1-6-8-10-12-14-16-18-20-22-23-24-26-27-29-31-33-35-37-39-47(51)56-44-45(43-55-42-41-46(49(53)54)50(3,4)5)57-48(52)40-38-36-34-32-30-28-25-21-19-17-15-13-11-9-7-2/h9,11,13,15,17,19,45-46H,6-8,10,12,14,16,18,20-44H2,1-5H3/p+1/b11-9+,15-13+,19-17+.

What are the key properties of [1-carboxy-3-[3-henicosanoyloxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium?

[1-carboxy-3-[3-henicosanoyloxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium has a molecular weight of 805.26 g/mol, XLogP of 13.03, 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-henicosanoyloxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134782321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).