[1-carboxy-3-[2-nonadecanoyloxy-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium

C47H84NO7+ — CID 134731065

About [1-carboxy-3-[2-nonadecanoyloxy-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[2-nonadecanoyloxy-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium (PubChem CID 134731065) has the molecular formula C47H84NO7+ and a molecular weight of 775.19 g/mol. Its IUPAC name is [1-carboxy-3-[2-nonadecanoyloxy-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[2-nonadecanoyloxy-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium
• PubChem CID: 134731065
• Molecular Formula: C47H84NO7+
• Molecular Weight: 775.19 g/mol
• Exact Mass: 774.62
• IUPAC Name: [1-carboxy-3-[2-nonadecanoyloxy-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C47H83NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-46(50)55-43(41-53-40-39-44(47(51)52)48(3,4)5)42-54-45(49)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,13,15,17,19,21,23,43-44H,6-8,10,12,14,16,18,20,22,24-42H2,1-5H3/p+1/b11-9+,15-13+,19-17+,23-21+
• InChIKey: FVYBGZINDIKWSR-GYXOOVBXSA-O
• XLogP: 12.02
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.19
LogP ≤ 5	12.02
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-[2-nonadecanoyloxy-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[2-nonadecanoyloxy-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium (CID 134731065) is [1-carboxy-3-[2-nonadecanoyloxy-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium.

What is the SMILES notation for [1-carboxy-3-[2-nonadecanoyloxy-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium?

The canonical SMILES for [1-carboxy-3-[2-nonadecanoyloxy-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium is CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-carboxy-3-[2-nonadecanoyloxy-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium?

The InChIKey is FVYBGZINDIKWSR-GYXOOVBXSA-O. The full InChI is InChI=1S/C47H83NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-46(50)55-43(41-53-40-39-44(47(51)52)48(3,4)5)42-54-45(49)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,13,15,17,19,21,23,43-44H,6-8,10,12,14,16,18,20,22,24-42H2,1-5H3/p+1/b11-9+,15-13+,19-17+,23-21+.

What are the key properties of [1-carboxy-3-[2-nonadecanoyloxy-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium?

[1-carboxy-3-[2-nonadecanoyloxy-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium has a molecular weight of 775.19 g/mol, XLogP of 12.02, 39 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carboxy-3-[2-nonadecanoyloxy-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134731065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).