4-[2-heptadecanoyloxy-3-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

C46H87NO7 — CID 134785384

About 4-[2-heptadecanoyloxy-3-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[2-heptadecanoyloxy-3-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134785384) has the molecular formula C46H87NO7 and a molecular weight of 766.20 g/mol. Its IUPAC name is 4-[2-heptadecanoyloxy-3-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[2-heptadecanoyloxy-3-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134785384
• Molecular Formula: C46H87NO7
• Molecular Weight: 766.20 g/mol
• Exact Mass: 765.65
• IUPAC Name: 4-[2-heptadecanoyloxy-3-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CCCCCCCCC/C=C/CCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H87NO7/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-44(48)53-41-42(40-52-39-38-43(46(50)51)47(3,4)5)54-45(49)37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h22-23,42-43H,6-21,24-41H2,1-5H3/b23-22+
• InChIKey: ZSRBWPNBJDQFPA-GHVJWSGMSA-N
• XLogP: 10.97
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 41
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.20
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 4-[2-heptadecanoyloxy-3-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[2-heptadecanoyloxy-3-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134785384) is 4-[2-heptadecanoyloxy-3-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[2-heptadecanoyloxy-3-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[2-heptadecanoyloxy-3-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is CCCCCCCCC/C=C/CCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of 4-[2-heptadecanoyloxy-3-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is ZSRBWPNBJDQFPA-GHVJWSGMSA-N. The full InChI is InChI=1S/C46H87NO7/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-44(48)53-41-42(40-52-39-38-43(46(50)51)47(3,4)5)54-45(49)37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h22-23,42-43H,6-21,24-41H2,1-5H3/b23-22+.

What are the key properties of 4-[2-heptadecanoyloxy-3-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[2-heptadecanoyloxy-3-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 766.20 g/mol, XLogP of 10.97, 41 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-heptadecanoyloxy-3-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134785384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).