3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]propanamide;tris(2,2,2-trifluoroacetic acid)

C39H69F9N10O17 — CID 175696123

About 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]propanamide;tris(2,2,2-trifluoroacetic acid)

3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]propanamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 175696123) has the molecular formula C39H69F9N10O17 and a molecular weight of 1121.02 g/mol. Its IUPAC name is 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]propanamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]propanamide;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 175696123
• Molecular Formula: C39H69F9N10O17
• Molecular Weight: 1121.02 g/mol
• Exact Mass: 1120.47
• IUPAC Name: 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]propanamide;tris(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[N-]=[N+]=NCCOCCOCCOCCOCCC(=O)NC(COCCC(=O)NCCCN)(COCCC(=O)NCCCN)COCCC(=O)NCCCN
• InChI: InChI=1S/C33H66N10O11.3C2HF3O2/c34-8-1-11-38-29(44)4-16-52-26-33(27-53-17-5-30(45)39-12-2-9-35,28-54-18-6-31(46)40-13-3-10-36)42-32(47)7-15-48-20-22-50-24-25-51-23-21-49-19-14-41-43-37;3*3-2(4,5)1(6)7/h1-28,34-36H2,(H,38,44)(H,39,45)(H,40,46)(H,42,47);3*(H,6,7)
• InChIKey: ZSKREWBXAALMEN-UHFFFAOYSA-N
• XLogP: 0.12
• TPSA: 419.73 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 40
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.02
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]propanamide;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]propanamide;tris(2,2,2-trifluoroacetic acid) (CID 175696123) is 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]propanamide;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]propanamide;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]propanamide;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[N-]=[N+]=NCCOCCOCCOCCOCCC(=O)NC(COCCC(=O)NCCCN)(COCCC(=O)NCCCN)COCCC(=O)NCCCN.

What is the InChIKey of 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]propanamide;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is ZSKREWBXAALMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66N10O11.3C2HF3O2/c34-8-1-11-38-29(44)4-16-52-26-33(27-53-17-5-30(45)39-12-2-9-35,28-54-18-6-31(46)40-13-3-10-36)42-32(47)7-15-48-20-22-50-24-25-51-23-21-49-19-14-41-43-37;3*3-2(4,5)1(6)7/h1-28,34-36H2,(H,38,44)(H,39,45)(H,40,46)(H,42,47);3*(H,6,7).

What are the key properties of 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]propanamide;tris(2,2,2-trifluoroacetic acid)?

3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]propanamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 1121.02 g/mol, XLogP of 0.12, 40 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]propanamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175696123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).