bis(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);tetraiodide;hydrate

C44H34I4N4OS4 — CID 139062720

About bis(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);tetraiodide;hydrate

bis(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);tetraiodide;hydrate (PubChem CID 139062720) has the molecular formula C44H34I4N4OS4 and a molecular weight of 1270.67 g/mol. Its IUPAC name is bis(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);tetraiodide;hydrate.

Molecular Properties

• Compound Name: bis(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);tetraiodide;hydrate
• PubChem CID: 139062720
• Molecular Formula: C44H34I4N4OS4
• Molecular Weight: 1270.67 g/mol
• Exact Mass: 1269.78
• IUPAC Name: bis(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);tetraiodide;hydrate
• SMILES: O.[I-].[I-].[I-].[I-].c1ccc2c(c1)ccc1[n+]2[C@H](c2csc3ccc4ccccc4[n+]23)CS1.c1ccc2c(c1)ccc1[n+]2[C@H](c2csc3ccc4ccccc4[n+]23)CS1
• InChI: InChI=1S/2C22H16N2S2.4HI.H2O/c2*1-3-7-17-15(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;;;;;/h2*1-13,20H,14H2;4*1H;1H2/q2*+2;;;;;/p-4/t2*20-;;;;;/m00...../s1
• InChIKey: KVGJMJQBQFSSQZ-SSHVMLJWSA-J
• XLogP: -3.26
• TPSA: 47.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1270.67
LogP ≤ 5	-3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 bis(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);tetraiodide;hydrate?

The IUPAC name of bis(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);tetraiodide;hydrate (CID 139062720) is bis(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);tetraiodide;hydrate.

What is the SMILES notation for bis(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);tetraiodide;hydrate?

The canonical SMILES for bis(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);tetraiodide;hydrate is O.[I-].[I-].[I-].[I-].c1ccc2c(c1)ccc1[n+]2[C@H](c2csc3ccc4ccccc4[n+]23)CS1.c1ccc2c(c1)ccc1[n+]2[C@H](c2csc3ccc4ccccc4[n+]23)CS1.

What is the InChIKey of bis(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);tetraiodide;hydrate?

The InChIKey is KVGJMJQBQFSSQZ-SSHVMLJWSA-J. The full InChI is InChI=1S/2C22H16N2S2.4HI.H2O/c2*1-3-7-17-15(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;;;;;/h2*1-13,20H,14H2;4*1H;1H2/q2*+2;;;;;/p-4/t2*20-;;;;;/m00...../s1.

What are the key properties of bis(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);tetraiodide;hydrate?

bis(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);tetraiodide;hydrate has a molecular weight of 1270.67 g/mol, XLogP of -3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(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);tetraiodide;hydrate is sourced from PubChem (CID 139062720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).