6-ethylsulfanyl-2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide

C21H22IN3O2S — CID 171352515

About 6-ethylsulfanyl-2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide

6-ethylsulfanyl-2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide (PubChem CID 171352515) has the molecular formula C21H22IN3O2S and a molecular weight of 507.40 g/mol. Its IUPAC name is 6-ethylsulfanyl-2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide.

Molecular Properties

• Compound Name: 6-ethylsulfanyl-2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide
• PubChem CID: 171352515
• Molecular Formula: C21H22IN3O2S
• Molecular Weight: 507.40 g/mol
• Exact Mass: 507.05
• IUPAC Name: 6-ethylsulfanyl-2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide
• SMILES: CCSc1ccc2c3c(cccc13)C(=O)N(CCCn1cc[n+](C)c1)C2=O.[I-]
• InChI: InChI=1S/C21H22N3O2S.HI/c1-3-27-18-9-8-17-19-15(18)6-4-7-16(19)20(25)24(21(17)26)11-5-10-23-13-12-22(2)14-23;/h4,6-9,12-14H,3,5,10-11H2,1-2H3;1H/q+1;/p-1
• InChIKey: IICLBBRVBZVMMR-UHFFFAOYSA-M
• XLogP: 0.27
• TPSA: 46.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.40
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfanyl-2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide?

The IUPAC name of 6-ethylsulfanyl-2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide (CID 171352515) is 6-ethylsulfanyl-2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide.

What is the SMILES notation for 6-ethylsulfanyl-2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide?

The canonical SMILES for 6-ethylsulfanyl-2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide is CCSc1ccc2c3c(cccc13)C(=O)N(CCCn1cc[n+](C)c1)C2=O.[I-].

What is the InChIKey of 6-ethylsulfanyl-2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide?

The InChIKey is IICLBBRVBZVMMR-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22N3O2S.HI/c1-3-27-18-9-8-17-19-15(18)6-4-7-16(19)20(25)24(21(17)26)11-5-10-23-13-12-22(2)14-23;/h4,6-9,12-14H,3,5,10-11H2,1-2H3;1H/q+1;/p-1.

What are the key properties of 6-ethylsulfanyl-2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide?

6-ethylsulfanyl-2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide has a molecular weight of 507.40 g/mol, XLogP of 0.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethylsulfanyl-2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide is sourced from PubChem (CID 171352515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).