3-ethyl-2-[[3-[(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-6-methyl-1,3-benzothiazole

C30H35N2S2+ — CID 53425612

About 3-ethyl-2-[[3-[(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-6-methyl-1,3-benzothiazole

3-ethyl-2-[[3-[(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-6-methyl-1,3-benzothiazole (PubChem CID 53425612) has the molecular formula C30H35N2S2+ and a molecular weight of 487.76 g/mol. Its IUPAC name is 3-ethyl-2-[[3-[(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-6-methyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 3-ethyl-2-[[3-[(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-6-methyl-1,3-benzothiazole
• PubChem CID: 53425612
• Molecular Formula: C30H35N2S2+
• Molecular Weight: 487.76 g/mol
• Exact Mass: 487.22
• IUPAC Name: 3-ethyl-2-[[3-[(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-6-methyl-1,3-benzothiazole
• SMILES: CCN1C(=CC2=CC(=Cc3sc4cc(C)ccc4[n+]3CC)CC(C)(C)C2)Sc2cc(C)ccc21
• InChI: InChI=1S/C30H35N2S2/c1-7-31-24-11-9-20(3)13-26(24)33-28(31)16-22-15-23(19-30(5,6)18-22)17-29-32(8-2)25-12-10-21(4)14-27(25)34-29/h9-17H,7-8,18-19H2,1-6H3/q+1
• InChIKey: JMKAGOTZFXGVJD-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.76
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[[3-[(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-6-methyl-1,3-benzothiazole?

The IUPAC name of 3-ethyl-2-[[3-[(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-6-methyl-1,3-benzothiazole (CID 53425612) is 3-ethyl-2-[[3-[(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-6-methyl-1,3-benzothiazole.

What is the SMILES notation for 3-ethyl-2-[[3-[(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-6-methyl-1,3-benzothiazole?

The canonical SMILES for 3-ethyl-2-[[3-[(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-6-methyl-1,3-benzothiazole is CCN1C(=CC2=CC(=Cc3sc4cc(C)ccc4[n+]3CC)CC(C)(C)C2)Sc2cc(C)ccc21.

What is the InChIKey of 3-ethyl-2-[[3-[(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-6-methyl-1,3-benzothiazole?

The InChIKey is JMKAGOTZFXGVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N2S2/c1-7-31-24-11-9-20(3)13-26(24)33-28(31)16-22-15-23(19-30(5,6)18-22)17-29-32(8-2)25-12-10-21(4)14-27(25)34-29/h9-17H,7-8,18-19H2,1-6H3/q+1.

What are the key properties of 3-ethyl-2-[[3-[(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-6-methyl-1,3-benzothiazole?

3-ethyl-2-[[3-[(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-6-methyl-1,3-benzothiazole has a molecular weight of 487.76 g/mol, XLogP of 8.43, 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-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-6-methyl-1,3-benzothiazole is sourced from PubChem (CID 53425612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).