4-[2-[3-[3-(dimethylamino)propyl]-1,3-benzoselenazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide

C22H28IN3Se — CID 173417205

About 4-[2-[3-[3-(dimethylamino)propyl]-1,3-benzoselenazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide

4-[2-[3-[3-(dimethylamino)propyl]-1,3-benzoselenazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide (PubChem CID 173417205) has the molecular formula C22H28IN3Se and a molecular weight of 540.35 g/mol. Its IUPAC name is 4-[2-[3-[3-(dimethylamino)propyl]-1,3-benzoselenazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide.

Molecular Properties

• Compound Name: 4-[2-[3-[3-(dimethylamino)propyl]-1,3-benzoselenazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide
• PubChem CID: 173417205
• Molecular Formula: C22H28IN3Se
• Molecular Weight: 540.35 g/mol
• Exact Mass: 541.05
• IUPAC Name: 4-[2-[3-[3-(dimethylamino)propyl]-1,3-benzoselenazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide
• SMILES: CN(C)CCC[n+]1c(C=Cc2ccc(N(C)C)cc2)[se]c2ccccc21.[I-]
• InChI: InChI=1S/C22H28N3Se.HI/c1-23(2)16-7-17-25-20-8-5-6-9-21(20)26-22(25)15-12-18-10-13-19(14-11-18)24(3)4;/h5-6,8-15H,7,16-17H2,1-4H3;1H/q+1;/p-1
• InChIKey: HGSZQJWLDXAXHJ-UHFFFAOYSA-M
• XLogP: 0.38
• TPSA: 10.36 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.35
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[3-(dimethylamino)propyl]-1,3-benzoselenazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide?

The IUPAC name of 4-[2-[3-[3-(dimethylamino)propyl]-1,3-benzoselenazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide (CID 173417205) is 4-[2-[3-[3-(dimethylamino)propyl]-1,3-benzoselenazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide.

What is the SMILES notation for 4-[2-[3-[3-(dimethylamino)propyl]-1,3-benzoselenazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide?

The canonical SMILES for 4-[2-[3-[3-(dimethylamino)propyl]-1,3-benzoselenazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide is CN(C)CCC[n+]1c(C=Cc2ccc(N(C)C)cc2)[se]c2ccccc21.[I-].

What is the InChIKey of 4-[2-[3-[3-(dimethylamino)propyl]-1,3-benzoselenazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide?

The InChIKey is HGSZQJWLDXAXHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28N3Se.HI/c1-23(2)16-7-17-25-20-8-5-6-9-21(20)26-22(25)15-12-18-10-13-19(14-11-18)24(3)4;/h5-6,8-15H,7,16-17H2,1-4H3;1H/q+1;/p-1.

What are the key properties of 4-[2-[3-[3-(dimethylamino)propyl]-1,3-benzoselenazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide?

4-[2-[3-[3-(dimethylamino)propyl]-1,3-benzoselenazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide has a molecular weight of 540.35 g/mol, XLogP of 0.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-[3-(dimethylamino)propyl]-1,3-benzoselenazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide is sourced from PubChem (CID 173417205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).