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

C46H76NO7+ — CID 134744390

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

[1-carboxy-3-[3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium (PubChem CID 134744390) has the molecular formula C46H76NO7+ and a molecular weight of 755.11 g/mol. Its IUPAC name is [1-carboxy-3-[3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium
• PubChem CID: 134744390
• Molecular Formula: C46H76NO7+
• Molecular Weight: 755.11 g/mol
• Exact Mass: 754.56
• IUPAC Name: [1-carboxy-3-[3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]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/C=C/C=C/C=C/CC
• InChI: InChI=1S/C46H75NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44(48)53-41-42(40-52-39-38-43(46(50)51)47(3,4)5)54-45(49)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-20,22,42-43H,6-7,21,23-41H2,1-5H3/p+1/b10-8+,11-9+,14-12+,15-13+,18-16+,19-17+,22-20+
• InChIKey: KNALFKYRXIAUOT-ZIADWAJMSA-O
• XLogP: 10.96
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 35
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.11
LogP ≤ 5	10.96
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-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium (CID 134744390) is [1-carboxy-3-[3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium.

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

The canonical SMILES for [1-carboxy-3-[3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]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/C=C/C=C/C=C/CC.

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

The InChIKey is KNALFKYRXIAUOT-ZIADWAJMSA-O. The full InChI is InChI=1S/C46H75NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44(48)53-41-42(40-52-39-38-43(46(50)51)47(3,4)5)54-45(49)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-20,22,42-43H,6-7,21,23-41H2,1-5H3/p+1/b10-8+,11-9+,14-12+,15-13+,18-16+,19-17+,22-20+.

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

[1-carboxy-3-[3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium has a molecular weight of 755.11 g/mol, XLogP of 10.96, 35 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carboxy-3-[3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134744390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).