(2Z)-2-[(2Z,4E)-3,5-bis(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzothiazole iodide

C32H31IN3S3+ — CID 46868899

About (2Z)-2-[(2Z,4E)-3,5-bis(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzothiazole iodide

(2Z)-2-[(2Z,4E)-3,5-bis(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzothiazole iodide (PubChem CID 46868899) has the molecular formula C32H31IN3S3+ and a molecular weight of 680.73 g/mol. Its IUPAC name is (2Z)-2-[(2Z,4E)-3,5-bis(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzothiazole iodide.

Molecular Properties

• Compound Name: (2Z)-2-[(2Z,4E)-3,5-bis(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzothiazole iodide
• PubChem CID: 46868899
• Molecular Formula: C32H31IN3S3+
• Molecular Weight: 680.73 g/mol
• Exact Mass: 680.07
• IUPAC Name: (2Z)-2-[(2Z,4E)-3,5-bis(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzothiazole iodide
• SMILES: CCN1/C(=C/C=C(/C=C/c2sc3ccccc3[n+]2CC)c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
• InChI: InChI=1S/C32H31N3S3.HI/c1-4-33-24-13-7-10-16-27(24)36-30(33)21-19-23(32-35(6-3)26-15-9-12-18-29(26)38-32)20-22-31-34(5-2)25-14-8-11-17-28(25)37-31;/h7-22H,4-6H2,1-3H3;1H/q+2;/p-1
• InChIKey: QTTAHLUGNZGGIW-UHFFFAOYSA-M
• XLogP: 5.31
• TPSA: 11.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.73
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-2-[(2Z,4E)-3,5-bis(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzothiazole iodide?

The IUPAC name of (2Z)-2-[(2Z,4E)-3,5-bis(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzothiazole iodide (CID 46868899) is (2Z)-2-[(2Z,4E)-3,5-bis(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzothiazole iodide.

What is the SMILES notation for (2Z)-2-[(2Z,4E)-3,5-bis(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzothiazole iodide?

The canonical SMILES for (2Z)-2-[(2Z,4E)-3,5-bis(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzothiazole iodide is CCN1/C(=C/C=C(/C=C/c2sc3ccccc3[n+]2CC)c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-].

What is the InChIKey of (2Z)-2-[(2Z,4E)-3,5-bis(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzothiazole iodide?

The InChIKey is QTTAHLUGNZGGIW-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H31N3S3.HI/c1-4-33-24-13-7-10-16-27(24)36-30(33)21-19-23(32-35(6-3)26-15-9-12-18-29(26)38-32)20-22-31-34(5-2)25-14-8-11-17-28(25)37-31;/h7-22H,4-6H2,1-3H3;1H/q+2;/p-1.

What are the key properties of (2Z)-2-[(2Z,4E)-3,5-bis(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzothiazole iodide?

(2Z)-2-[(2Z,4E)-3,5-bis(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzothiazole iodide has a molecular weight of 680.73 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2Z,4E)-3,5-bis(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzothiazole iodide is sourced from PubChem (CID 46868899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).