8-[bis(methylsulfanyl)methylidene]-1-(4-chlorophenyl)-2,4-diphenyl-6,7-dihydro-5H-quinolin-1-ium iodide

C30H27ClINS2 — CID 13114984

About 8-[bis(methylsulfanyl)methylidene]-1-(4-chlorophenyl)-2,4-diphenyl-6,7-dihydro-5H-quinolin-1-ium iodide

8-[bis(methylsulfanyl)methylidene]-1-(4-chlorophenyl)-2,4-diphenyl-6,7-dihydro-5H-quinolin-1-ium iodide (PubChem CID 13114984) has the molecular formula C30H27ClINS2 and a molecular weight of 628.04 g/mol. Its IUPAC name is 8-[bis(methylsulfanyl)methylidene]-1-(4-chlorophenyl)-2,4-diphenyl-6,7-dihydro-5H-quinolin-1-ium iodide.

Molecular Properties

• Compound Name: 8-[bis(methylsulfanyl)methylidene]-1-(4-chlorophenyl)-2,4-diphenyl-6,7-dihydro-5H-quinolin-1-ium iodide
• PubChem CID: 13114984
• Molecular Formula: C30H27ClINS2
• Molecular Weight: 628.04 g/mol
• Exact Mass: 627.03
• IUPAC Name: 8-[bis(methylsulfanyl)methylidene]-1-(4-chlorophenyl)-2,4-diphenyl-6,7-dihydro-5H-quinolin-1-ium iodide
• SMILES: CSC(SC)=C1CCCc2c(-c3ccccc3)cc(-c3ccccc3)[n+](-c3ccc(Cl)cc3)c21.[I-]
• InChI: InChI=1S/C30H27ClNS2.HI/c1-33-30(34-2)26-15-9-14-25-27(21-10-5-3-6-11-21)20-28(22-12-7-4-8-13-22)32(29(25)26)24-18-16-23(31)17-19-24;/h3-8,10-13,16-20H,9,14-15H2,1-2H3;1H/q+1;/p-1
• InChIKey: OVCKYFOTMFGWCJ-UHFFFAOYSA-M
• XLogP: 5.69
• TPSA: 3.88 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.04
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[bis(methylsulfanyl)methylidene]-1-(4-chlorophenyl)-2,4-diphenyl-6,7-dihydro-5H-quinolin-1-ium iodide?

The IUPAC name of 8-[bis(methylsulfanyl)methylidene]-1-(4-chlorophenyl)-2,4-diphenyl-6,7-dihydro-5H-quinolin-1-ium iodide (CID 13114984) is 8-[bis(methylsulfanyl)methylidene]-1-(4-chlorophenyl)-2,4-diphenyl-6,7-dihydro-5H-quinolin-1-ium iodide.

What is the SMILES notation for 8-[bis(methylsulfanyl)methylidene]-1-(4-chlorophenyl)-2,4-diphenyl-6,7-dihydro-5H-quinolin-1-ium iodide?

The canonical SMILES for 8-[bis(methylsulfanyl)methylidene]-1-(4-chlorophenyl)-2,4-diphenyl-6,7-dihydro-5H-quinolin-1-ium iodide is CSC(SC)=C1CCCc2c(-c3ccccc3)cc(-c3ccccc3)[n+](-c3ccc(Cl)cc3)c21.[I-].

What is the InChIKey of 8-[bis(methylsulfanyl)methylidene]-1-(4-chlorophenyl)-2,4-diphenyl-6,7-dihydro-5H-quinolin-1-ium iodide?

The InChIKey is OVCKYFOTMFGWCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H27ClNS2.HI/c1-33-30(34-2)26-15-9-14-25-27(21-10-5-3-6-11-21)20-28(22-12-7-4-8-13-22)32(29(25)26)24-18-16-23(31)17-19-24;/h3-8,10-13,16-20H,9,14-15H2,1-2H3;1H/q+1;/p-1.

What are the key properties of 8-[bis(methylsulfanyl)methylidene]-1-(4-chlorophenyl)-2,4-diphenyl-6,7-dihydro-5H-quinolin-1-ium iodide?

8-[bis(methylsulfanyl)methylidene]-1-(4-chlorophenyl)-2,4-diphenyl-6,7-dihydro-5H-quinolin-1-ium iodide has a molecular weight of 628.04 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[bis(methylsulfanyl)methylidene]-1-(4-chlorophenyl)-2,4-diphenyl-6,7-dihydro-5H-quinolin-1-ium iodide is sourced from PubChem (CID 13114984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).