N-ethyl-N-[[4-[(E)-2-[5-[(E)-2-(4-iodophenyl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]diazenyl]ethanamine

C26H26IN3O2S — CID 11421746

About N-ethyl-N-[[4-[(E)-2-[5-[(E)-2-(4-iodophenyl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]diazenyl]ethanamine

N-ethyl-N-[[4-[(E)-2-[5-[(E)-2-(4-iodophenyl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]diazenyl]ethanamine (PubChem CID 11421746) has the molecular formula C26H26IN3O2S and a molecular weight of 571.48 g/mol. Its IUPAC name is N-ethyl-N-[[4-[(E)-2-[5-[(E)-2-(4-iodophenyl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]diazenyl]ethanamine.

Molecular Properties

• Compound Name: N-ethyl-N-[[4-[(E)-2-[5-[(E)-2-(4-iodophenyl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]diazenyl]ethanamine
• PubChem CID: 11421746
• Molecular Formula: C26H26IN3O2S
• Molecular Weight: 571.48 g/mol
• Exact Mass: 571.08
• IUPAC Name: N-ethyl-N-[[4-[(E)-2-[5-[(E)-2-(4-iodophenyl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]diazenyl]ethanamine
• SMILES: CCN(CC)/N=N/c1ccc(/C=C/c2sc(/C=C/c3ccc(I)cc3)c3c2OCCO3)cc1
• InChI: InChI=1S/C26H26IN3O2S/c1-3-30(4-2)29-28-22-13-7-20(8-14-22)10-16-24-26-25(31-17-18-32-26)23(33-24)15-9-19-5-11-21(27)12-6-19/h5-16H,3-4,17-18H2,1-2H3/b15-9+,16-10+,29-28+
• InChIKey: BPJATFQYOBRWFX-HOLBMUDDSA-N
• XLogP: 7.81
• TPSA: 46.42 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.48
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[4-[(E)-2-[5-[(E)-2-(4-iodophenyl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]diazenyl]ethanamine?

The IUPAC name of N-ethyl-N-[[4-[(E)-2-[5-[(E)-2-(4-iodophenyl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]diazenyl]ethanamine (CID 11421746) is N-ethyl-N-[[4-[(E)-2-[5-[(E)-2-(4-iodophenyl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]diazenyl]ethanamine.

What is the SMILES notation for N-ethyl-N-[[4-[(E)-2-[5-[(E)-2-(4-iodophenyl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]diazenyl]ethanamine?

The canonical SMILES for N-ethyl-N-[[4-[(E)-2-[5-[(E)-2-(4-iodophenyl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]diazenyl]ethanamine is CCN(CC)/N=N/c1ccc(/C=C/c2sc(/C=C/c3ccc(I)cc3)c3c2OCCO3)cc1.

What is the InChIKey of N-ethyl-N-[[4-[(E)-2-[5-[(E)-2-(4-iodophenyl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]diazenyl]ethanamine?

The InChIKey is BPJATFQYOBRWFX-HOLBMUDDSA-N. The full InChI is InChI=1S/C26H26IN3O2S/c1-3-30(4-2)29-28-22-13-7-20(8-14-22)10-16-24-26-25(31-17-18-32-26)23(33-24)15-9-19-5-11-21(27)12-6-19/h5-16H,3-4,17-18H2,1-2H3/b15-9+,16-10+,29-28+.

What are the key properties of N-ethyl-N-[[4-[(E)-2-[5-[(E)-2-(4-iodophenyl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]diazenyl]ethanamine?

N-ethyl-N-[[4-[(E)-2-[5-[(E)-2-(4-iodophenyl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]diazenyl]ethanamine has a molecular weight of 571.48 g/mol, XLogP of 7.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[[4-[(E)-2-[5-[(E)-2-(4-iodophenyl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]diazenyl]ethanamine is sourced from PubChem (CID 11421746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).