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

C32H37N2OS2+ — CID 163360413

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

3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-6-methoxy-5-methyl-1,3-benzothiazole (PubChem CID 163360413) has the molecular formula C32H37N2OS2+ and a molecular weight of 529.80 g/mol. Its IUPAC name is 3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-6-methoxy-5-methyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-6-methoxy-5-methyl-1,3-benzothiazole
• PubChem CID: 163360413
• Molecular Formula: C32H37N2OS2+
• Molecular Weight: 529.80 g/mol
• Exact Mass: 529.23
• IUPAC Name: 3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-6-methoxy-5-methyl-1,3-benzothiazole
• SMILES: CCN1C(=CC2=CC(=CC=Cc3sc4ccccc4[n+]3CC)CC(C)(C)C2)Sc2cc(OC)c(C)cc21
• InChI: InChI=1S/C32H37N2OS2/c1-7-33-25-13-9-10-14-28(25)36-30(33)15-11-12-23-17-24(21-32(4,5)20-23)18-31-34(8-2)26-16-22(3)27(35-6)19-29(26)37-31/h9-19H,7-8,20-21H2,1-6H3/q+1
• InChIKey: QIABHYBTTALNMQ-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 16.35 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.80
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-6-methoxy-5-methyl-1,3-benzothiazole?

The IUPAC name of 3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-6-methoxy-5-methyl-1,3-benzothiazole (CID 163360413) is 3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-6-methoxy-5-methyl-1,3-benzothiazole.

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

The canonical SMILES for 3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-6-methoxy-5-methyl-1,3-benzothiazole is CCN1C(=CC2=CC(=CC=Cc3sc4ccccc4[n+]3CC)CC(C)(C)C2)Sc2cc(OC)c(C)cc21.

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

The InChIKey is QIABHYBTTALNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N2OS2/c1-7-33-25-13-9-10-14-28(25)36-30(33)15-11-12-23-17-24(21-32(4,5)20-23)18-31-34(8-2)26-16-22(3)27(35-6)19-29(26)37-31/h9-19H,7-8,20-21H2,1-6H3/q+1.

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

3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-6-methoxy-5-methyl-1,3-benzothiazole has a molecular weight of 529.80 g/mol, XLogP of 8.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-6-methoxy-5-methyl-1,3-benzothiazole is sourced from PubChem (CID 163360413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).