[4-amino-2-[2-[butyl(methyl)amino]ethoxy]-3-octadec-9-enoyloxy-4-oxobutyl] octadec-9-enoate

C47H88N2O6 — CID 173310617

About [4-amino-2-[2-[butyl(methyl)amino]ethoxy]-3-octadec-9-enoyloxy-4-oxobutyl] octadec-9-enoate

[4-amino-2-[2-[butyl(methyl)amino]ethoxy]-3-octadec-9-enoyloxy-4-oxobutyl] octadec-9-enoate (PubChem CID 173310617) has the molecular formula C47H88N2O6 and a molecular weight of 777.23 g/mol. Its IUPAC name is [4-amino-2-[2-[butyl(methyl)amino]ethoxy]-3-octadec-9-enoyloxy-4-oxobutyl] octadec-9-enoate.

Molecular Properties

• Compound Name: [4-amino-2-[2-[butyl(methyl)amino]ethoxy]-3-octadec-9-enoyloxy-4-oxobutyl] octadec-9-enoate
• PubChem CID: 173310617
• Molecular Formula: C47H88N2O6
• Molecular Weight: 777.23 g/mol
• Exact Mass: 776.66
• IUPAC Name: [4-amino-2-[2-[butyl(methyl)amino]ethoxy]-3-octadec-9-enoyloxy-4-oxobutyl] octadec-9-enoate
• SMILES: CCCCCCCCC=CCCCCCCCC(=O)OCC(OCCN(C)CCCC)C(OC(=O)CCCCCCCC=CCCCCCCCC)C(N)=O
• InChI: InChI=1S/C47H88N2O6/c1-5-8-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(50)54-42-43(53-41-40-49(4)39-10-7-3)46(47(48)52)55-45(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-9-6-2/h21-24,43,46H,5-20,25-42H2,1-4H3,(H2,48,52)
• InChIKey: QIPRHAZFMWAQLS-UHFFFAOYSA-N
• XLogP: 12.12
• TPSA: 108.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 42
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.23
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[2-[butyl(methyl)amino]ethoxy]-3-octadec-9-enoyloxy-4-oxobutyl] octadec-9-enoate?

The IUPAC name of [4-amino-2-[2-[butyl(methyl)amino]ethoxy]-3-octadec-9-enoyloxy-4-oxobutyl] octadec-9-enoate (CID 173310617) is [4-amino-2-[2-[butyl(methyl)amino]ethoxy]-3-octadec-9-enoyloxy-4-oxobutyl] octadec-9-enoate.

What is the SMILES notation for [4-amino-2-[2-[butyl(methyl)amino]ethoxy]-3-octadec-9-enoyloxy-4-oxobutyl] octadec-9-enoate?

The canonical SMILES for [4-amino-2-[2-[butyl(methyl)amino]ethoxy]-3-octadec-9-enoyloxy-4-oxobutyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OCC(OCCN(C)CCCC)C(OC(=O)CCCCCCCC=CCCCCCCCC)C(N)=O.

What is the InChIKey of [4-amino-2-[2-[butyl(methyl)amino]ethoxy]-3-octadec-9-enoyloxy-4-oxobutyl] octadec-9-enoate?

The InChIKey is QIPRHAZFMWAQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H88N2O6/c1-5-8-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(50)54-42-43(53-41-40-49(4)39-10-7-3)46(47(48)52)55-45(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-9-6-2/h21-24,43,46H,5-20,25-42H2,1-4H3,(H2,48,52).

What are the key properties of [4-amino-2-[2-[butyl(methyl)amino]ethoxy]-3-octadec-9-enoyloxy-4-oxobutyl] octadec-9-enoate?

[4-amino-2-[2-[butyl(methyl)amino]ethoxy]-3-octadec-9-enoyloxy-4-oxobutyl] octadec-9-enoate has a molecular weight of 777.23 g/mol, XLogP of 12.12, 42 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-2-[2-[butyl(methyl)amino]ethoxy]-3-octadec-9-enoyloxy-4-oxobutyl] octadec-9-enoate is sourced from PubChem (CID 173310617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).