1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-4-nitrobenzene;2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethanamine

C28H42N6O12 — CID 161056035

About 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-4-nitrobenzene;2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethanamine

1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-4-nitrobenzene;2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethanamine (PubChem CID 161056035) has the molecular formula C28H42N6O12 and a molecular weight of 654.67 g/mol. Its IUPAC name is 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-4-nitrobenzene;2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethanamine.

Molecular Properties

• Compound Name: 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-4-nitrobenzene;2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethanamine
• PubChem CID: 161056035
• Molecular Formula: C28H42N6O12
• Molecular Weight: 654.67 g/mol
• Exact Mass: 654.29
• IUPAC Name: 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-4-nitrobenzene;2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethanamine
• SMILES: NCCOCCOCCOCCOc1ccc([N+](=O)[O-])cc1.[N-]=[N+]=NCCOCCOCCOCCOc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C14H20N4O6.C14H22N2O6/c15-17-16-5-6-21-7-8-22-9-10-23-11-12-24-14-3-1-13(2-4-14)18(19)20;15-5-6-19-7-8-20-9-10-21-11-12-22-14-3-1-13(2-4-14)16(17)18/h1-4H,5-12H2;1-4H,5-12,15H2
• InChIKey: UCTLPRCBRJRMAZ-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 234.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.67
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-4-nitrobenzene;2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethanamine?

The IUPAC name of 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-4-nitrobenzene;2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethanamine (CID 161056035) is 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-4-nitrobenzene;2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethanamine.

What is the SMILES notation for 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-4-nitrobenzene;2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethanamine?

The canonical SMILES for 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-4-nitrobenzene;2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethanamine is NCCOCCOCCOCCOc1ccc([N+](=O)[O-])cc1.[N-]=[N+]=NCCOCCOCCOCCOc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-4-nitrobenzene;2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethanamine?

The InChIKey is UCTLPRCBRJRMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O6.C14H22N2O6/c15-17-16-5-6-21-7-8-22-9-10-23-11-12-24-14-3-1-13(2-4-14)18(19)20;15-5-6-19-7-8-20-9-10-21-11-12-22-14-3-1-13(2-4-14)16(17)18/h1-4H,5-12H2;1-4H,5-12,15H2.

What are the key properties of 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-4-nitrobenzene;2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethanamine?

1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-4-nitrobenzene;2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethanamine has a molecular weight of 654.67 g/mol, XLogP of 3.32, 27 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-4-nitrobenzene;2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethanamine is sourced from PubChem (CID 161056035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).