3-ethyl-2-[5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole

C27H29N2S+ — CID 73189044

About 3-ethyl-2-[5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole

3-ethyl-2-[5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole (PubChem CID 73189044) has the molecular formula C27H29N2S+ and a molecular weight of 413.61 g/mol. Its IUPAC name is 3-ethyl-2-[5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 3-ethyl-2-[5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole
• PubChem CID: 73189044
• Molecular Formula: C27H29N2S+
• Molecular Weight: 413.61 g/mol
• Exact Mass: 413.20
• IUPAC Name: 3-ethyl-2-[5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole
• SMILES: CCN1C(=CC=CC=Cc2cc[n+](CC)c3ccccc23)Sc2cc(C)c(C)cc21
• InChI: InChI=1S/C27H29N2S/c1-5-28-17-16-22(23-13-10-11-14-24(23)28)12-8-7-9-15-27-29(6-2)25-18-20(3)21(4)19-26(25)30-27/h7-19H,5-6H2,1-4H3/q+1
• InChIKey: YFEFNZUNGZWOCX-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 7.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.61
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole?

The IUPAC name of 3-ethyl-2-[5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole (CID 73189044) is 3-ethyl-2-[5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole.

What is the SMILES notation for 3-ethyl-2-[5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole?

The canonical SMILES for 3-ethyl-2-[5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole is CCN1C(=CC=CC=Cc2cc[n+](CC)c3ccccc23)Sc2cc(C)c(C)cc21.

What is the InChIKey of 3-ethyl-2-[5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole?

The InChIKey is YFEFNZUNGZWOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N2S/c1-5-28-17-16-22(23-13-10-11-14-24(23)28)12-8-7-9-15-27-29(6-2)25-18-20(3)21(4)19-26(25)30-27/h7-19H,5-6H2,1-4H3/q+1.

What are the key properties of 3-ethyl-2-[5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole?

3-ethyl-2-[5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole has a molecular weight of 413.61 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole is sourced from PubChem (CID 73189044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).