2-[2-(2-azidoethoxy)ethoxy]ethylazanium;benzyl (4S)-4-acetamido-8-[2-(2-azidoethoxy)ethoxy]-5-oxooctanoate;benzyl 3-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]propanoate;2,2-difluoroacetate

C42H59F2N9O15 — CID 160965321

About 2-[2-(2-azidoethoxy)ethoxy]ethylazanium;benzyl (4S)-4-acetamido-8-[2-(2-azidoethoxy)ethoxy]-5-oxooctanoate;benzyl 3-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]propanoate;2,2-difluoroacetate

2-[2-(2-azidoethoxy)ethoxy]ethylazanium;benzyl (4S)-4-acetamido-8-[2-(2-azidoethoxy)ethoxy]-5-oxooctanoate;benzyl 3-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]propanoate;2,2-difluoroacetate (PubChem CID 160965321) has the molecular formula C42H59F2N9O15 and a molecular weight of 967.98 g/mol. Its IUPAC name is 2-[2-(2-azidoethoxy)ethoxy]ethylazanium;benzyl (4S)-4-acetamido-8-[2-(2-azidoethoxy)ethoxy]-5-oxooctanoate;benzyl 3-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]propanoate;2,2-difluoroacetate.

Molecular Properties

• Compound Name: 2-[2-(2-azidoethoxy)ethoxy]ethylazanium;benzyl (4S)-4-acetamido-8-[2-(2-azidoethoxy)ethoxy]-5-oxooctanoate;benzyl 3-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]propanoate;2,2-difluoroacetate
• PubChem CID: 160965321
• Molecular Formula: C42H59F2N9O15
• Molecular Weight: 967.98 g/mol
• Exact Mass: 967.41
• IUPAC Name: 2-[2-(2-azidoethoxy)ethoxy]ethylazanium;benzyl (4S)-4-acetamido-8-[2-(2-azidoethoxy)ethoxy]-5-oxooctanoate;benzyl 3-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]propanoate;2,2-difluoroacetate
• SMILES: CC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)CCCOCCOCCN=[N+]=[N-].O=C(CC[C@@H]1NC(=O)OC1=O)OCc1ccccc1.O=C([O-])C(F)F.[N-]=[N+]=NCCOCCOCC[NH3+]
• InChI: InChI=1S/C21H30N4O6.C13H13NO5.C6H14N4O2.C2H2F2O2/c1-17(26)24-19(9-10-21(28)31-16-18-6-3-2-4-7-18)20(27)8-5-12-29-14-15-30-13-11-23-25-22;15-11(18-8-9-4-2-1-3-5-9)7-6-10-12(16)19-13(17)14-10;7-1-3-11-5-6-12-4-2-9-10-8;3-1(4)2(5)6/h2-4,6-7,19H,5,8-16H2,1H3,(H,24,26);1-5,10H,6-8H2,(H,14,17);1-7H2;1H,(H,5,6)/t19-;10-;;/m00../s1
• InChIKey: SXNTVIWYPNOETM-ZVSPPGFSSA-N
• XLogP: 2.43
• TPSA: 356.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 31
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.98
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-azidoethoxy)ethoxy]ethylazanium;benzyl (4S)-4-acetamido-8-[2-(2-azidoethoxy)ethoxy]-5-oxooctanoate;benzyl 3-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]propanoate;2,2-difluoroacetate?

The IUPAC name of 2-[2-(2-azidoethoxy)ethoxy]ethylazanium;benzyl (4S)-4-acetamido-8-[2-(2-azidoethoxy)ethoxy]-5-oxooctanoate;benzyl 3-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]propanoate;2,2-difluoroacetate (CID 160965321) is 2-[2-(2-azidoethoxy)ethoxy]ethylazanium;benzyl (4S)-4-acetamido-8-[2-(2-azidoethoxy)ethoxy]-5-oxooctanoate;benzyl 3-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]propanoate;2,2-difluoroacetate.

What is the SMILES notation for 2-[2-(2-azidoethoxy)ethoxy]ethylazanium;benzyl (4S)-4-acetamido-8-[2-(2-azidoethoxy)ethoxy]-5-oxooctanoate;benzyl 3-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]propanoate;2,2-difluoroacetate?

The canonical SMILES for 2-[2-(2-azidoethoxy)ethoxy]ethylazanium;benzyl (4S)-4-acetamido-8-[2-(2-azidoethoxy)ethoxy]-5-oxooctanoate;benzyl 3-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]propanoate;2,2-difluoroacetate is CC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)CCCOCCOCCN=[N+]=[N-].O=C(CC[C@@H]1NC(=O)OC1=O)OCc1ccccc1.O=C([O-])C(F)F.[N-]=[N+]=NCCOCCOCC[NH3+].

What is the InChIKey of 2-[2-(2-azidoethoxy)ethoxy]ethylazanium;benzyl (4S)-4-acetamido-8-[2-(2-azidoethoxy)ethoxy]-5-oxooctanoate;benzyl 3-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]propanoate;2,2-difluoroacetate?

The InChIKey is SXNTVIWYPNOETM-ZVSPPGFSSA-N. The full InChI is InChI=1S/C21H30N4O6.C13H13NO5.C6H14N4O2.C2H2F2O2/c1-17(26)24-19(9-10-21(28)31-16-18-6-3-2-4-7-18)20(27)8-5-12-29-14-15-30-13-11-23-25-22;15-11(18-8-9-4-2-1-3-5-9)7-6-10-12(16)19-13(17)14-10;7-1-3-11-5-6-12-4-2-9-10-8;3-1(4)2(5)6/h2-4,6-7,19H,5,8-16H2,1H3,(H,24,26);1-5,10H,6-8H2,(H,14,17);1-7H2;1H,(H,5,6)/t19-;10-;;/m00../s1.

What are the key properties of 2-[2-(2-azidoethoxy)ethoxy]ethylazanium;benzyl (4S)-4-acetamido-8-[2-(2-azidoethoxy)ethoxy]-5-oxooctanoate;benzyl 3-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]propanoate;2,2-difluoroacetate?

2-[2-(2-azidoethoxy)ethoxy]ethylazanium;benzyl (4S)-4-acetamido-8-[2-(2-azidoethoxy)ethoxy]-5-oxooctanoate;benzyl 3-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]propanoate;2,2-difluoroacetate has a molecular weight of 967.98 g/mol, XLogP of 2.43, 31 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-azidoethoxy)ethoxy]ethylazanium;benzyl (4S)-4-acetamido-8-[2-(2-azidoethoxy)ethoxy]-5-oxooctanoate;benzyl 3-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]propanoate;2,2-difluoroacetate is sourced from PubChem (CID 160965321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).