(2Z)-3-butyl-2-[(E,2E)-2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-phenylbut-3-enylidene]-1,3-benzothiazole iodide

C33H35IN2S2 — CID 118731744

About (2Z)-3-butyl-2-[(E,2E)-2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-phenylbut-3-enylidene]-1,3-benzothiazole iodide

(2Z)-3-butyl-2-[(E,2E)-2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-phenylbut-3-enylidene]-1,3-benzothiazole iodide (PubChem CID 118731744) has the molecular formula C33H35IN2S2 and a molecular weight of 650.70 g/mol. Its IUPAC name is (2Z)-3-butyl-2-[(E,2E)-2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-phenylbut-3-enylidene]-1,3-benzothiazole iodide.

Molecular Properties

• Compound Name: (2Z)-3-butyl-2-[(E,2E)-2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-phenylbut-3-enylidene]-1,3-benzothiazole iodide
• PubChem CID: 118731744
• Molecular Formula: C33H35IN2S2
• Molecular Weight: 650.70 g/mol
• Exact Mass: 650.13
• IUPAC Name: (2Z)-3-butyl-2-[(E,2E)-2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-phenylbut-3-enylidene]-1,3-benzothiazole iodide
• SMILES: CCCCN1/C(=C/C(/C=C/c2ccccc2)=C/c2sc3ccccc3[n+]2CCCC)Sc2ccccc21.[I-]
• InChI: InChI=1S/C33H35N2S2.HI/c1-3-5-22-34-28-16-10-12-18-30(28)36-32(34)24-27(21-20-26-14-8-7-9-15-26)25-33-35(23-6-4-2)29-17-11-13-19-31(29)37-33;/h7-21,24-25H,3-6,22-23H2,1-2H3;1H/q+1;/p-1/b21-20+
• InChIKey: WJCQOXPDKOCYGV-ANVLNOONSA-M
• XLogP: 6.34
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.70
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-butyl-2-[(E,2E)-2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-phenylbut-3-enylidene]-1,3-benzothiazole iodide?

The IUPAC name of (2Z)-3-butyl-2-[(E,2E)-2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-phenylbut-3-enylidene]-1,3-benzothiazole iodide (CID 118731744) is (2Z)-3-butyl-2-[(E,2E)-2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-phenylbut-3-enylidene]-1,3-benzothiazole iodide.

What is the SMILES notation for (2Z)-3-butyl-2-[(E,2E)-2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-phenylbut-3-enylidene]-1,3-benzothiazole iodide?

The canonical SMILES for (2Z)-3-butyl-2-[(E,2E)-2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-phenylbut-3-enylidene]-1,3-benzothiazole iodide is CCCCN1/C(=C/C(/C=C/c2ccccc2)=C/c2sc3ccccc3[n+]2CCCC)Sc2ccccc21.[I-].

What is the InChIKey of (2Z)-3-butyl-2-[(E,2E)-2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-phenylbut-3-enylidene]-1,3-benzothiazole iodide?

The InChIKey is WJCQOXPDKOCYGV-ANVLNOONSA-M. The full InChI is InChI=1S/C33H35N2S2.HI/c1-3-5-22-34-28-16-10-12-18-30(28)36-32(34)24-27(21-20-26-14-8-7-9-15-26)25-33-35(23-6-4-2)29-17-11-13-19-31(29)37-33;/h7-21,24-25H,3-6,22-23H2,1-2H3;1H/q+1;/p-1/b21-20+;.

What are the key properties of (2Z)-3-butyl-2-[(E,2E)-2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-phenylbut-3-enylidene]-1,3-benzothiazole iodide?

(2Z)-3-butyl-2-[(E,2E)-2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-phenylbut-3-enylidene]-1,3-benzothiazole iodide has a molecular weight of 650.70 g/mol, XLogP of 6.34, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-butyl-2-[(E,2E)-2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-phenylbut-3-enylidene]-1,3-benzothiazole iodide is sourced from PubChem (CID 118731744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).