[1-carboxy-3-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropoxy]propyl]-trimethylazanium

C46H86NO7+ — CID 138273535

About [1-carboxy-3-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropoxy]propyl]-trimethylazanium (PubChem CID 138273535) has the molecular formula C46H86NO7+ and a molecular weight of 765.19 g/mol. Its IUPAC name is [1-carboxy-3-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropoxy]propyl]-trimethylazanium
• PubChem CID: 138273535
• Molecular Formula: C46H86NO7+
• Molecular Weight: 765.19 g/mol
• Exact Mass: 764.64
• IUPAC Name: [1-carboxy-3-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropoxy]propyl]-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H85NO7/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/h15,17,21,23,42-43H,6-14,16,18-20,22,24-41H2,1-5H3/p+1/b17-15-,23-21-
• InChIKey: UOWVVVSQKASWHH-IUFKAHDJSA-O
• XLogP: 12.08
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.19
LogP ≤ 5	12.08
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-3-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropoxy]propyl]-trimethylazanium (CID 138273535) is [1-carboxy-3-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropoxy]propyl]-trimethylazanium.

What is the SMILES notation for [1-carboxy-3-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropoxy]propyl]-trimethylazanium?

The canonical SMILES for [1-carboxy-3-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropoxy]propyl]-trimethylazanium is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-carboxy-3-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropoxy]propyl]-trimethylazanium?

The InChIKey is UOWVVVSQKASWHH-IUFKAHDJSA-O. The full InChI is InChI=1S/C46H85NO7/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/h15,17,21,23,42-43H,6-14,16,18-20,22,24-41H2,1-5H3/p+1/b17-15-,23-21-.

What are the key properties of [1-carboxy-3-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropoxy]propyl]-trimethylazanium?

[1-carboxy-3-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropoxy]propyl]-trimethylazanium has a molecular weight of 765.19 g/mol, XLogP of 12.08, 40 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carboxy-3-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 138273535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).