[1-carboxy-3-[3-[(7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-2-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium

C53H82NO7+ — CID 134754030

About [1-carboxy-3-[3-[(7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-2-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[3-[(7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-2-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium (PubChem CID 134754030) has the molecular formula C53H82NO7+ and a molecular weight of 845.24 g/mol. Its IUPAC name is [1-carboxy-3-[3-[(7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-2-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[3-[(7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-2-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium
• PubChem CID: 134754030
• Molecular Formula: C53H82NO7+
• Molecular Weight: 845.24 g/mol
• Exact Mass: 844.61
• IUPAC Name: [1-carboxy-3-[3-[(7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-2-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCC/C=C/C=C/C=C/C=C/CCCCC
• InChI: InChI=1S/C53H81NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-31-33-35-37-39-41-43-51(55)60-48-49(47-59-46-45-50(53(57)58)54(3,4)5)61-52(56)44-42-40-38-36-34-32-30-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,12,14-31,33,49-50H,6-7,9,11,13,32,34-48H2,1-5H3/p+1/b10-8+,14-12+,17-15+,18-16+,21-19+,22-20+,25-23+,26-24+,29-28+,30-27+,33-31+
• InChIKey: NXHBWHQRKDGEBN-AVQKDVNTSA-O
• XLogP: 12.80
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.24
LogP ≤ 5	12.80
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-[(7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-2-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[3-[(7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-2-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium (CID 134754030) is [1-carboxy-3-[3-[(7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-2-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium.

What is the SMILES notation for [1-carboxy-3-[3-[(7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-2-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium?

The canonical SMILES for [1-carboxy-3-[3-[(7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-2-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium is CC/C=C/C=C/C=C/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCC/C=C/C=C/C=C/C=C/CCCCC.

What is the InChIKey of [1-carboxy-3-[3-[(7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-2-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium?

The InChIKey is NXHBWHQRKDGEBN-AVQKDVNTSA-O. The full InChI is InChI=1S/C53H81NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-31-33-35-37-39-41-43-51(55)60-48-49(47-59-46-45-50(53(57)58)54(3,4)5)61-52(56)44-42-40-38-36-34-32-30-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,12,14-31,33,49-50H,6-7,9,11,13,32,34-48H2,1-5H3/p+1/b10-8+,14-12+,17-15+,18-16+,21-19+,22-20+,25-23+,26-24+,29-28+,30-27+,33-31+.

What are the key properties of [1-carboxy-3-[3-[(7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-2-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium?

[1-carboxy-3-[3-[(7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-2-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium has a molecular weight of 845.24 g/mol, XLogP of 12.80, 38 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carboxy-3-[3-[(7E,9E,11E,13E,15E,17E,19E)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-2-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134754030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).