[1-carboxy-3-[3-icosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium

C44H84NO7+ — CID 138240975

About [1-carboxy-3-[3-icosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[3-icosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium (PubChem CID 138240975) has the molecular formula C44H84NO7+ and a molecular weight of 739.16 g/mol. Its IUPAC name is [1-carboxy-3-[3-icosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[3-icosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium
• PubChem CID: 138240975
• Molecular Formula: C44H84NO7+
• Molecular Weight: 739.16 g/mol
• Exact Mass: 738.62
• IUPAC Name: [1-carboxy-3-[3-icosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium
• SMILES: CCCC/C=C\CCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H83NO7/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-42(46)51-39-40(38-50-37-36-41(44(48)49)45(3,4)5)52-43(47)35-33-31-29-27-24-17-15-13-11-9-7-2/h13,15,40-41H,6-12,14,16-39H2,1-5H3/p+1/b15-13-
• InChIKey: PYIMXEXIGSAXRU-SQFISAMPSA-O
• XLogP: 11.53
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.16
LogP ≤ 5	11.53
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-[3-icosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[3-icosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium (CID 138240975) is [1-carboxy-3-[3-icosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium.

What is the SMILES notation for [1-carboxy-3-[3-icosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium?

The canonical SMILES for [1-carboxy-3-[3-icosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium is CCCC/C=C\CCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-carboxy-3-[3-icosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium?

The InChIKey is PYIMXEXIGSAXRU-SQFISAMPSA-O. The full InChI is InChI=1S/C44H83NO7/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-42(46)51-39-40(38-50-37-36-41(44(48)49)45(3,4)5)52-43(47)35-33-31-29-27-24-17-15-13-11-9-7-2/h13,15,40-41H,6-12,14,16-39H2,1-5H3/p+1/b15-13-.

What are the key properties of [1-carboxy-3-[3-icosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium?

[1-carboxy-3-[3-icosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium has a molecular weight of 739.16 g/mol, XLogP of 11.53, 39 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carboxy-3-[3-icosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 138240975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).