3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazole iodide

C26H27IN2S2 — CID 67743863

About 3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazole iodide

3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazole iodide (PubChem CID 67743863) has the molecular formula C26H27IN2S2 and a molecular weight of 558.55 g/mol. Its IUPAC name is 3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazole iodide.

Molecular Properties

• Compound Name: 3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazole iodide
• PubChem CID: 67743863
• Molecular Formula: C26H27IN2S2
• Molecular Weight: 558.55 g/mol
• Exact Mass: 558.07
• IUPAC Name: 3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazole iodide
• SMILES: CCN1C(=CC2=CC(=Cc3sc4ccccc4[n+]3CC)CCC2)Sc2ccccc21.[I-]
• InChI: InChI=1S/C26H27N2S2.HI/c1-3-27-21-12-5-7-14-23(21)29-25(27)17-19-10-9-11-20(16-19)18-26-28(4-2)22-13-6-8-15-24(22)30-26;/h5-8,12-18H,3-4,9-11H2,1-2H3;1H/q+1;/p-1
• InChIKey: CJMJSRUESDQLAH-UHFFFAOYSA-M
• XLogP: 4.18
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.55
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazole iodide?

The IUPAC name of 3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazole iodide (CID 67743863) is 3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazole iodide.

What is the SMILES notation for 3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazole iodide?

The canonical SMILES for 3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazole iodide is CCN1C(=CC2=CC(=Cc3sc4ccccc4[n+]3CC)CCC2)Sc2ccccc21.[I-].

What is the InChIKey of 3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazole iodide?

The InChIKey is CJMJSRUESDQLAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H27N2S2.HI/c1-3-27-21-12-5-7-14-23(21)29-25(27)17-19-10-9-11-20(16-19)18-26-28(4-2)22-13-6-8-15-24(22)30-26;/h5-8,12-18H,3-4,9-11H2,1-2H3;1H/q+1;/p-1.

What are the key properties of 3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazole iodide?

3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazole iodide has a molecular weight of 558.55 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazole iodide is sourced from PubChem (CID 67743863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).