(2Z)-3-ethyl-2-[(2Z)-2-[3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2,6-dimethyl-2H-pyran-5-ylidene]ethylidene]-1,3-benzothiazole iodide

C29H31IN2OS2 — CID 44669292

About (2Z)-3-ethyl-2-[(2Z)-2-[3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2,6-dimethyl-2H-pyran-5-ylidene]ethylidene]-1,3-benzothiazole iodide

(2Z)-3-ethyl-2-[(2Z)-2-[3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2,6-dimethyl-2H-pyran-5-ylidene]ethylidene]-1,3-benzothiazole iodide (PubChem CID 44669292) has the molecular formula C29H31IN2OS2 and a molecular weight of 614.62 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(2Z)-2-[3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2,6-dimethyl-2H-pyran-5-ylidene]ethylidene]-1,3-benzothiazole iodide.

Molecular Properties

• Compound Name: (2Z)-3-ethyl-2-[(2Z)-2-[3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2,6-dimethyl-2H-pyran-5-ylidene]ethylidene]-1,3-benzothiazole iodide
• PubChem CID: 44669292
• Molecular Formula: C29H31IN2OS2
• Molecular Weight: 614.62 g/mol
• Exact Mass: 614.09
• IUPAC Name: (2Z)-3-ethyl-2-[(2Z)-2-[3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2,6-dimethyl-2H-pyran-5-ylidene]ethylidene]-1,3-benzothiazole iodide
• SMILES: CCN1/C(=C/C=C2/C=C(/C=C/c3sc4ccccc4[n+]3CC)C(C)OC2C)Sc2ccccc21.[I-]
• InChI: InChI=1S/C29H31N2OS2.HI/c1-5-30-24-11-7-9-13-26(24)33-28(30)17-15-22-19-23(21(4)32-20(22)3)16-18-29-31(6-2)25-12-8-10-14-27(25)34-29;/h7-21H,5-6H2,1-4H3;1H/q+1;/p-1
• InChIKey: ZKNJULUKTCNJLE-UHFFFAOYSA-M
• XLogP: 4.36
• TPSA: 16.35 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.62
LogP ≤ 5	4.36
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 (2Z)-3-ethyl-2-[(2Z)-2-[3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2,6-dimethyl-2H-pyran-5-ylidene]ethylidene]-1,3-benzothiazole iodide?

The IUPAC name of (2Z)-3-ethyl-2-[(2Z)-2-[3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2,6-dimethyl-2H-pyran-5-ylidene]ethylidene]-1,3-benzothiazole iodide (CID 44669292) is (2Z)-3-ethyl-2-[(2Z)-2-[3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2,6-dimethyl-2H-pyran-5-ylidene]ethylidene]-1,3-benzothiazole iodide.

What is the SMILES notation for (2Z)-3-ethyl-2-[(2Z)-2-[3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2,6-dimethyl-2H-pyran-5-ylidene]ethylidene]-1,3-benzothiazole iodide?

The canonical SMILES for (2Z)-3-ethyl-2-[(2Z)-2-[3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2,6-dimethyl-2H-pyran-5-ylidene]ethylidene]-1,3-benzothiazole iodide is CCN1/C(=C/C=C2/C=C(/C=C/c3sc4ccccc4[n+]3CC)C(C)OC2C)Sc2ccccc21.[I-].

What is the InChIKey of (2Z)-3-ethyl-2-[(2Z)-2-[3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2,6-dimethyl-2H-pyran-5-ylidene]ethylidene]-1,3-benzothiazole iodide?

The InChIKey is ZKNJULUKTCNJLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H31N2OS2.HI/c1-5-30-24-11-7-9-13-26(24)33-28(30)17-15-22-19-23(21(4)32-20(22)3)16-18-29-31(6-2)25-12-8-10-14-27(25)34-29;/h7-21H,5-6H2,1-4H3;1H/q+1;/p-1.

What are the key properties of (2Z)-3-ethyl-2-[(2Z)-2-[3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2,6-dimethyl-2H-pyran-5-ylidene]ethylidene]-1,3-benzothiazole iodide?

(2Z)-3-ethyl-2-[(2Z)-2-[3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2,6-dimethyl-2H-pyran-5-ylidene]ethylidene]-1,3-benzothiazole iodide has a molecular weight of 614.62 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-ethyl-2-[(2Z)-2-[3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2,6-dimethyl-2H-pyran-5-ylidene]ethylidene]-1,3-benzothiazole iodide is sourced from PubChem (CID 44669292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).