(2E)-3-ethyl-2-[[(3E)-3-[(E)-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 iodide

C32H37IN2OS2 — CID 165361639

About (2E)-3-ethyl-2-[[(3E)-3-[(E)-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 iodide

(2E)-3-ethyl-2-[[(3E)-3-[(E)-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 iodide (PubChem CID 165361639) has the molecular formula C32H37IN2OS2 and a molecular weight of 656.70 g/mol. Its IUPAC name is (2E)-3-ethyl-2-[[(3E)-3-[(E)-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 iodide.

Molecular Properties

• Compound Name: (2E)-3-ethyl-2-[[(3E)-3-[(E)-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 iodide
• PubChem CID: 165361639
• Molecular Formula: C32H37IN2OS2
• Molecular Weight: 656.70 g/mol
• Exact Mass: 656.14
• IUPAC Name: (2E)-3-ethyl-2-[[(3E)-3-[(E)-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 iodide
• SMILES: CCN1/C(=C\C2=C/C(=C/C=C/c3sc4ccccc4[n+]3CC)CC(C)(C)C2)Sc2cc(OC)c(C)cc21.[I-]
• InChI: InChI=1S/C32H37N2OS2.HI/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;1H/q+1;/p-1
• InChIKey: XSWOHUMNBOKSGW-UHFFFAOYSA-M
• XLogP: 5.69
• TPSA: 16.35 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.70
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (2E)-3-ethyl-2-[[(3E)-3-[(E)-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 iodide?

The IUPAC name of (2E)-3-ethyl-2-[[(3E)-3-[(E)-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 iodide (CID 165361639) is (2E)-3-ethyl-2-[[(3E)-3-[(E)-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 iodide.

What is the SMILES notation for (2E)-3-ethyl-2-[[(3E)-3-[(E)-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 iodide?

The canonical SMILES for (2E)-3-ethyl-2-[[(3E)-3-[(E)-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 iodide is CCN1/C(=C\C2=C/C(=C/C=C/c3sc4ccccc4[n+]3CC)CC(C)(C)C2)Sc2cc(OC)c(C)cc21.[I-].

What is the InChIKey of (2E)-3-ethyl-2-[[(3E)-3-[(E)-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 iodide?

The InChIKey is XSWOHUMNBOKSGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H37N2OS2.HI/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;1H/q+1;/p-1.

What are the key properties of (2E)-3-ethyl-2-[[(3E)-3-[(E)-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 iodide?

(2E)-3-ethyl-2-[[(3E)-3-[(E)-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 iodide has a molecular weight of 656.70 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-ethyl-2-[[(3E)-3-[(E)-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 iodide is sourced from PubChem (CID 165361639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).