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

C38H66NO7+ — CID 134763934

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

[1-carboxy-3-[2-decanoyloxy-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium (PubChem CID 134763934) has the molecular formula C38H66NO7+ and a molecular weight of 648.95 g/mol. Its IUPAC name is [1-carboxy-3-[2-decanoyloxy-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[2-decanoyloxy-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium
• PubChem CID: 134763934
• Molecular Formula: C38H66NO7+
• Molecular Weight: 648.95 g/mol
• Exact Mass: 648.48
• IUPAC Name: [1-carboxy-3-[2-decanoyloxy-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)CCCCCCCCC
• InChI: InChI=1S/C38H65NO7/c1-6-8-10-12-14-15-16-17-18-19-20-21-23-24-26-28-36(40)45-33-34(32-44-31-30-35(38(42)43)39(3,4)5)46-37(41)29-27-25-22-13-11-9-7-2/h8,10,12,14-18,34-35H,6-7,9,11,13,19-33H2,1-5H3/p+1/b10-8+,14-12+,16-15+,18-17+
• InChIKey: RIYNSPXDXUYTOA-QSWZBARHSA-O
• XLogP: 8.51
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 30
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.95
LogP ≤ 5	8.51
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-decanoyloxy-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[2-decanoyloxy-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium (CID 134763934) is [1-carboxy-3-[2-decanoyloxy-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium.

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

The canonical SMILES for [1-carboxy-3-[2-decanoyloxy-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)CCCCCCCCC.

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

The InChIKey is RIYNSPXDXUYTOA-QSWZBARHSA-O. The full InChI is InChI=1S/C38H65NO7/c1-6-8-10-12-14-15-16-17-18-19-20-21-23-24-26-28-36(40)45-33-34(32-44-31-30-35(38(42)43)39(3,4)5)46-37(41)29-27-25-22-13-11-9-7-2/h8,10,12,14-18,34-35H,6-7,9,11,13,19-33H2,1-5H3/p+1/b10-8+,14-12+,16-15+,18-17+.

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

[1-carboxy-3-[2-decanoyloxy-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium has a molecular weight of 648.95 g/mol, XLogP of 8.51, 30 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carboxy-3-[2-decanoyloxy-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134763934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).