[4-amino-1-[2-[ethyl(methyl)amino]ethoxy]-3-octadec-9-enoyloxy-4-oxobutan-2-yl] octadec-9-enoate

C45H84N2O6 — CID 173310794

About [4-amino-1-[2-[ethyl(methyl)amino]ethoxy]-3-octadec-9-enoyloxy-4-oxobutan-2-yl] octadec-9-enoate

[4-amino-1-[2-[ethyl(methyl)amino]ethoxy]-3-octadec-9-enoyloxy-4-oxobutan-2-yl] octadec-9-enoate (PubChem CID 173310794) has the molecular formula C45H84N2O6 and a molecular weight of 749.18 g/mol. Its IUPAC name is [4-amino-1-[2-[ethyl(methyl)amino]ethoxy]-3-octadec-9-enoyloxy-4-oxobutan-2-yl] octadec-9-enoate.

Molecular Properties

• Compound Name: [4-amino-1-[2-[ethyl(methyl)amino]ethoxy]-3-octadec-9-enoyloxy-4-oxobutan-2-yl] octadec-9-enoate
• PubChem CID: 173310794
• Molecular Formula: C45H84N2O6
• Molecular Weight: 749.18 g/mol
• Exact Mass: 748.63
• IUPAC Name: [4-amino-1-[2-[ethyl(methyl)amino]ethoxy]-3-octadec-9-enoyloxy-4-oxobutan-2-yl] octadec-9-enoate
• SMILES: CCCCCCCCC=CCCCCCCCC(=O)OC(COCCN(C)CC)C(OC(=O)CCCCCCCC=CCCCCCCCC)C(N)=O
• InChI: InChI=1S/C45H84N2O6/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42(48)52-41(40-51-39-38-47(4)7-3)44(45(46)50)53-43(49)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h20-23,41,44H,5-19,24-40H2,1-4H3,(H2,46,50)
• InChIKey: OYCGZTGEANESNT-UHFFFAOYSA-N
• XLogP: 11.34
• TPSA: 108.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.18
LogP ≤ 5	11.34
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-1-[2-[ethyl(methyl)amino]ethoxy]-3-octadec-9-enoyloxy-4-oxobutan-2-yl] octadec-9-enoate?

The IUPAC name of [4-amino-1-[2-[ethyl(methyl)amino]ethoxy]-3-octadec-9-enoyloxy-4-oxobutan-2-yl] octadec-9-enoate (CID 173310794) is [4-amino-1-[2-[ethyl(methyl)amino]ethoxy]-3-octadec-9-enoyloxy-4-oxobutan-2-yl] octadec-9-enoate.

What is the SMILES notation for [4-amino-1-[2-[ethyl(methyl)amino]ethoxy]-3-octadec-9-enoyloxy-4-oxobutan-2-yl] octadec-9-enoate?

The canonical SMILES for [4-amino-1-[2-[ethyl(methyl)amino]ethoxy]-3-octadec-9-enoyloxy-4-oxobutan-2-yl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OC(COCCN(C)CC)C(OC(=O)CCCCCCCC=CCCCCCCCC)C(N)=O.

What is the InChIKey of [4-amino-1-[2-[ethyl(methyl)amino]ethoxy]-3-octadec-9-enoyloxy-4-oxobutan-2-yl] octadec-9-enoate?

The InChIKey is OYCGZTGEANESNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H84N2O6/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42(48)52-41(40-51-39-38-47(4)7-3)44(45(46)50)53-43(49)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h20-23,41,44H,5-19,24-40H2,1-4H3,(H2,46,50).

What are the key properties of [4-amino-1-[2-[ethyl(methyl)amino]ethoxy]-3-octadec-9-enoyloxy-4-oxobutan-2-yl] octadec-9-enoate?

[4-amino-1-[2-[ethyl(methyl)amino]ethoxy]-3-octadec-9-enoyloxy-4-oxobutan-2-yl] octadec-9-enoate has a molecular weight of 749.18 g/mol, XLogP of 11.34, 40 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-1-[2-[ethyl(methyl)amino]ethoxy]-3-octadec-9-enoyloxy-4-oxobutan-2-yl] octadec-9-enoate is sourced from PubChem (CID 173310794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).