2-[[1-(2-bromoethyl)quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide

C20H18BrIN2S — CID 162308315

About 2-[[1-(2-bromoethyl)quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide

2-[[1-(2-bromoethyl)quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide (PubChem CID 162308315) has the molecular formula C20H18BrIN2S and a molecular weight of 525.25 g/mol. Its IUPAC name is 2-[[1-(2-bromoethyl)quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide.

Molecular Properties

• Compound Name: 2-[[1-(2-bromoethyl)quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide
• PubChem CID: 162308315
• Molecular Formula: C20H18BrIN2S
• Molecular Weight: 525.25 g/mol
• Exact Mass: 523.94
• IUPAC Name: 2-[[1-(2-bromoethyl)quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide
• SMILES: CN1C(=Cc2cc[n+](CCBr)c3ccccc23)Sc2ccccc21.[I-]
• InChI: InChI=1S/C20H18BrN2S.HI/c1-22-18-8-4-5-9-19(18)24-20(22)14-15-10-12-23(13-11-21)17-7-3-2-6-16(15)17;/h2-10,12,14H,11,13H2,1H3;1H/q+1;/p-1
• InChIKey: YBYZMJOUZSMKTN-UHFFFAOYSA-M
• XLogP: 2.07
• TPSA: 7.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.25
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 2-[[1-(2-bromoethyl)quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide?

The IUPAC name of 2-[[1-(2-bromoethyl)quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide (CID 162308315) is 2-[[1-(2-bromoethyl)quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide.

What is the SMILES notation for 2-[[1-(2-bromoethyl)quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide?

The canonical SMILES for 2-[[1-(2-bromoethyl)quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide is CN1C(=Cc2cc[n+](CCBr)c3ccccc23)Sc2ccccc21.[I-].

What is the InChIKey of 2-[[1-(2-bromoethyl)quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide?

The InChIKey is YBYZMJOUZSMKTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H18BrN2S.HI/c1-22-18-8-4-5-9-19(18)24-20(22)14-15-10-12-23(13-11-21)17-7-3-2-6-16(15)17;/h2-10,12,14H,11,13H2,1H3;1H/q+1;/p-1.

What are the key properties of 2-[[1-(2-bromoethyl)quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide?

2-[[1-(2-bromoethyl)quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide has a molecular weight of 525.25 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2-bromoethyl)quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide is sourced from PubChem (CID 162308315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).