N-(3-azidopropyl)-2-[4-[(E)-2-(2-fluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]acetamide

C26H23BFN6O2S+ — CID 154701653

About N-(3-azidopropyl)-2-[4-[(E)-2-(2-fluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]acetamide

N-(3-azidopropyl)-2-[4-[(E)-2-(2-fluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]acetamide (PubChem CID 154701653) has the molecular formula C26H23BFN6O2S+ and a molecular weight of 513.39 g/mol. Its IUPAC name is N-(3-azidopropyl)-2-[4-[(E)-2-(2-fluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3-azidopropyl)-2-[4-[(E)-2-(2-fluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]acetamide
• PubChem CID: 154701653
• Molecular Formula: C26H23BFN6O2S+
• Molecular Weight: 513.39 g/mol
• Exact Mass: 513.17
• IUPAC Name: N-(3-azidopropyl)-2-[4-[(E)-2-(2-fluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]acetamide
• SMILES: [N-]=[N+]=NCCCNC(=O)COc1ccc(/C=C/c2ccc3n2B(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1
• InChI: InChI=1S/C26H22BFN6O2S/c28-27-33-20(8-9-21(33)17-22-10-13-24(34(22)27)25-3-1-16-37-25)7-4-19-5-11-23(12-6-19)36-18-26(35)30-14-2-15-31-32-29/h1,3-13,16-17H,2,14-15,18H2/p+1/b7-4+
• InChIKey: OJGAYOFTLLWEPT-QPJJXVBHSA-O
• XLogP: 5.14
• TPSA: 95.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.39
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

Frequently Asked Questions

What is the IUPAC name of N-(3-azidopropyl)-2-[4-[(E)-2-(2-fluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]acetamide?

The IUPAC name of N-(3-azidopropyl)-2-[4-[(E)-2-(2-fluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]acetamide (CID 154701653) is N-(3-azidopropyl)-2-[4-[(E)-2-(2-fluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]acetamide.

What is the SMILES notation for N-(3-azidopropyl)-2-[4-[(E)-2-(2-fluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]acetamide?

The canonical SMILES for N-(3-azidopropyl)-2-[4-[(E)-2-(2-fluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]acetamide is [N-]=[N+]=NCCCNC(=O)COc1ccc(/C=C/c2ccc3n2B(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1.

What is the InChIKey of N-(3-azidopropyl)-2-[4-[(E)-2-(2-fluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]acetamide?

The InChIKey is OJGAYOFTLLWEPT-QPJJXVBHSA-O. The full InChI is InChI=1S/C26H22BFN6O2S/c28-27-33-20(8-9-21(33)17-22-10-13-24(34(22)27)25-3-1-16-37-25)7-4-19-5-11-23(12-6-19)36-18-26(35)30-14-2-15-31-32-29/h1,3-13,16-17H,2,14-15,18H2/p+1/b7-4+.

What are the key properties of N-(3-azidopropyl)-2-[4-[(E)-2-(2-fluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]acetamide?

N-(3-azidopropyl)-2-[4-[(E)-2-(2-fluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]acetamide has a molecular weight of 513.39 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-azidopropyl)-2-[4-[(E)-2-(2-fluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]acetamide is sourced from PubChem (CID 154701653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).