1-[(1R)-1,2-dihydro-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-yl]-[1,3]thiazolo[3,2-a]quinolin-10-ium;iodide;triiodide

C22H16I4N2S2 — CID 139062722

About 1-[(1R)-1,2-dihydro-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-yl]-[1,3]thiazolo[3,2-a]quinolin-10-ium;iodide;triiodide

1-[(1R)-1,2-dihydro-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-yl]-[1,3]thiazolo[3,2-a]quinolin-10-ium;iodide;triiodide (PubChem CID 139062722) has the molecular formula C22H16I4N2S2 and a molecular weight of 880.13 g/mol. Its IUPAC name is 1-[(1R)-1,2-dihydro-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-yl]-[1,3]thiazolo[3,2-a]quinolin-10-ium;iodide;triiodide.

Molecular Properties

• Compound Name: 1-[(1R)-1,2-dihydro-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-yl]-[1,3]thiazolo[3,2-a]quinolin-10-ium;iodide;triiodide
• PubChem CID: 139062722
• Molecular Formula: C22H16I4N2S2
• Molecular Weight: 880.13 g/mol
• Exact Mass: 879.69
• IUPAC Name: 1-[(1R)-1,2-dihydro-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-yl]-[1,3]thiazolo[3,2-a]quinolin-10-ium;iodide;triiodide
• SMILES: I[I-]I.[I-].c1ccc2c(c1)ccc1[n+]2[C@H](c2csc3ccc4ccccc4[n+]23)CS1
• InChI: InChI=1S/C22H16N2S2.I3.HI/c1-3-7-17-15(5-1)9-11-21-23(17)19(13-25-21)20-14-26-22-12-10-16-6-2-4-8-18(16)24(20)22;1-3-2;/h1-13,20H,14H2;;1H/q+2;-1;/p-1/t20-;;/m0../s1
• InChIKey: NMWRLULCVCJKOQ-FJSYBICCSA-M
• XLogP: 0.56
• TPSA: 7.98 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	880.13
LogP ≤ 5	0.56
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 1-[(1R)-1,2-dihydro-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-yl]-[1,3]thiazolo[3,2-a]quinolin-10-ium;iodide;triiodide?

The IUPAC name of 1-[(1R)-1,2-dihydro-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-yl]-[1,3]thiazolo[3,2-a]quinolin-10-ium;iodide;triiodide (CID 139062722) is 1-[(1R)-1,2-dihydro-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-yl]-[1,3]thiazolo[3,2-a]quinolin-10-ium;iodide;triiodide.

What is the SMILES notation for 1-[(1R)-1,2-dihydro-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-yl]-[1,3]thiazolo[3,2-a]quinolin-10-ium;iodide;triiodide?

The canonical SMILES for 1-[(1R)-1,2-dihydro-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-yl]-[1,3]thiazolo[3,2-a]quinolin-10-ium;iodide;triiodide is I[I-]I.[I-].c1ccc2c(c1)ccc1[n+]2[C@H](c2csc3ccc4ccccc4[n+]23)CS1.

What is the InChIKey of 1-[(1R)-1,2-dihydro-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-yl]-[1,3]thiazolo[3,2-a]quinolin-10-ium;iodide;triiodide?

The InChIKey is NMWRLULCVCJKOQ-FJSYBICCSA-M. The full InChI is InChI=1S/C22H16N2S2.I3.HI/c1-3-7-17-15(5-1)9-11-21-23(17)19(13-25-21)20-14-26-22-12-10-16-6-2-4-8-18(16)24(20)22;1-3-2;/h1-13,20H,14H2;;1H/q+2;-1;/p-1/t20-;;/m0../s1.

What are the key properties of 1-[(1R)-1,2-dihydro-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-yl]-[1,3]thiazolo[3,2-a]quinolin-10-ium;iodide;triiodide?

1-[(1R)-1,2-dihydro-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-yl]-[1,3]thiazolo[3,2-a]quinolin-10-ium;iodide;triiodide has a molecular weight of 880.13 g/mol, XLogP of 0.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1,2-dihydro-[1,3]thiazolo[3,2-a]quinolin-10-ium-1-yl]-[1,3]thiazolo[3,2-a]quinolin-10-ium;iodide;triiodide is sourced from PubChem (CID 139062722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).