(2E)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole iodide

C33H29IN2S2 — CID 171377134

About (2E)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole iodide

(2E)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole iodide (PubChem CID 171377134) has the molecular formula C33H29IN2S2 and a molecular weight of 644.65 g/mol. Its IUPAC name is (2E)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole iodide.

Molecular Properties

• Compound Name: (2E)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole iodide
• PubChem CID: 171377134
• Molecular Formula: C33H29IN2S2
• Molecular Weight: 644.65 g/mol
• Exact Mass: 644.08
• IUPAC Name: (2E)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole iodide
• SMILES: CCN1/C(=C\C=C\C=C\C=C\c2sc3ccc4ccccc4c3[n+]2CC)Sc2ccc3ccccc3c21.[I-]
• InChI: InChI=1S/C33H29N2S2.HI/c1-3-34-30(36-28-22-20-24-14-10-12-16-26(24)32(28)34)18-8-6-5-7-9-19-31-35(4-2)33-27-17-13-11-15-25(27)21-23-29(33)37-31;/h5-23H,3-4H2,1-2H3;1H/q+1;/p-1
• InChIKey: JJVOAWNDTVBNAM-UHFFFAOYSA-M
• XLogP: 6.12
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.65
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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 (2E)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole iodide?

The IUPAC name of (2E)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole iodide (CID 171377134) is (2E)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole iodide.

What is the SMILES notation for (2E)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole iodide?

The canonical SMILES for (2E)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole iodide is CCN1/C(=C\C=C\C=C\C=C\c2sc3ccc4ccccc4c3[n+]2CC)Sc2ccc3ccccc3c21.[I-].

What is the InChIKey of (2E)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole iodide?

The InChIKey is JJVOAWNDTVBNAM-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H29N2S2.HI/c1-3-34-30(36-28-22-20-24-14-10-12-16-26(24)32(28)34)18-8-6-5-7-9-19-31-35(4-2)33-27-17-13-11-15-25(27)21-23-29(33)37-31;/h5-23H,3-4H2,1-2H3;1H/q+1;/p-1.

What are the key properties of (2E)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole iodide?

(2E)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole iodide has a molecular weight of 644.65 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole iodide is sourced from PubChem (CID 171377134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).