3-methyl-2-[(1-propylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole

C21H21N2S+ — CID 66612019

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

3-methyl-2-[(1-propylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole (PubChem CID 66612019) has the molecular formula C21H21N2S+ and a molecular weight of 333.48 g/mol. Its IUPAC name is 3-methyl-2-[(1-propylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 3-methyl-2-[(1-propylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
• PubChem CID: 66612019
• Molecular Formula: C21H21N2S+
• Molecular Weight: 333.48 g/mol
• Exact Mass: 333.14
• IUPAC Name: 3-methyl-2-[(1-propylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
• SMILES: CCC[n+]1ccc(C=C2Sc3ccccc3N2C)c2ccccc21
• InChI: InChI=1S/C21H21N2S/c1-3-13-23-14-12-16(17-8-4-5-9-18(17)23)15-21-22(2)19-10-6-7-11-20(19)24-21/h4-12,14-15H,3,13H2,1-2H3/q+1
• InChIKey: SRUFJYGZWRFDHS-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 7.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	333.48
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(1-propylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole?

The IUPAC name of 3-methyl-2-[(1-propylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole (CID 66612019) is 3-methyl-2-[(1-propylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole.

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

The canonical SMILES for 3-methyl-2-[(1-propylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole is CCC[n+]1ccc(C=C2Sc3ccccc3N2C)c2ccccc21.

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

The InChIKey is SRUFJYGZWRFDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N2S/c1-3-13-23-14-12-16(17-8-4-5-9-18(17)23)15-21-22(2)19-10-6-7-11-20(19)24-21/h4-12,14-15H,3,13H2,1-2H3/q+1.

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

3-methyl-2-[(1-propylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole has a molecular weight of 333.48 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[(1-propylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole is sourced from PubChem (CID 66612019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).