[1-carboxy-3-[3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]propyl]-trimethylazanium

C48H92NO7+ — CID 138198722

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

[1-carboxy-3-[3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]propyl]-trimethylazanium (PubChem CID 138198722) has the molecular formula C48H92NO7+ and a molecular weight of 795.26 g/mol. Its IUPAC name is [1-carboxy-3-[3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]propyl]-trimethylazanium
• PubChem CID: 138198722
• Molecular Formula: C48H92NO7+
• Molecular Weight: 795.26 g/mol
• Exact Mass: 794.69
• IUPAC Name: [1-carboxy-3-[3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]propyl]-trimethylazanium
• SMILES: CCCCCCCCC/C=C\CCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C48H91NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-46(50)55-43-44(42-54-41-40-45(48(52)53)49(3,4)5)56-47(51)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h23,25,44-45H,6-22,24,26-43H2,1-5H3/p+1/b25-23-
• InChIKey: KXJXHSXWNPDTFX-BZZOAKBMSA-O
• XLogP: 13.09
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.26
LogP ≤ 5	13.09
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-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]propyl]-trimethylazanium (CID 138198722) is [1-carboxy-3-[3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]propyl]-trimethylazanium.

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

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

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

The InChIKey is KXJXHSXWNPDTFX-BZZOAKBMSA-O. The full InChI is InChI=1S/C48H91NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-46(50)55-43-44(42-54-41-40-45(48(52)53)49(3,4)5)56-47(51)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h23,25,44-45H,6-22,24,26-43H2,1-5H3/p+1/b25-23-.

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

[1-carboxy-3-[3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]propyl]-trimethylazanium has a molecular weight of 795.26 g/mol, XLogP of 13.09, 43 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carboxy-3-[3-nonadecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 138198722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).