[3-[2,3-bis[[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium

C62H114NO7+ — CID 138234250

About [3-[2,3-bis[[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium

[3-[2,3-bis[[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium (PubChem CID 138234250) has the molecular formula C62H114NO7+ and a molecular weight of 985.59 g/mol. Its IUPAC name is [3-[2,3-bis[[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium.

Molecular Properties

• Compound Name: [3-[2,3-bis[[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium
• PubChem CID: 138234250
• Molecular Formula: C62H114NO7+
• Molecular Weight: 985.59 g/mol
• Exact Mass: 984.86
• IUPAC Name: [3-[2,3-bis[[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C62H113NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-60(64)69-57-58(56-68-55-54-59(62(66)67)63(3,4)5)70-61(65)53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18-21,24-27,58-59H,6-17,22-23,28-57H2,1-5H3/p+1/b20-18-,21-19-,26-24-,27-25-
• InChIKey: PEAZMALWFVBVPB-LKONLTQMSA-O
• XLogP: 17.88
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 54
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.59
LogP ≤ 5	17.88
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 [3-[2,3-bis[[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium?

The IUPAC name of [3-[2,3-bis[[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium (CID 138234250) is [3-[2,3-bis[[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium.

What is the SMILES notation for [3-[2,3-bis[[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium?

The canonical SMILES for [3-[2,3-bis[[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [3-[2,3-bis[[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium?

The InChIKey is PEAZMALWFVBVPB-LKONLTQMSA-O. The full InChI is InChI=1S/C62H113NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-60(64)69-57-58(56-68-55-54-59(62(66)67)63(3,4)5)70-61(65)53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18-21,24-27,58-59H,6-17,22-23,28-57H2,1-5H3/p+1/b20-18-,21-19-,26-24-,27-25-.

What are the key properties of [3-[2,3-bis[[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium?

[3-[2,3-bis[[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium has a molecular weight of 985.59 g/mol, XLogP of 17.88, 54 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2,3-bis[[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium is sourced from PubChem (CID 138234250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).