About (2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole iodide
(2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole iodide (PubChem CID 12825179) has the molecular formula C29H25IN2S2
and a molecular weight of 592.57 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole iodide.
Molecular Properties
| Compound Name | (2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole iodide |
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| PubChem CID | 12825179 |
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| Molecular Formula | C29H25IN2S2 |
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| Molecular Weight | 592.57 g/mol |
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| Exact Mass | 592.05 |
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| IUPAC Name | (2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole iodide |
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| SMILES | CCN1/C(=C/C=C/c2sc3c4ccccc4ccc3[n+]2CC)Sc2c1ccc1ccccc21.[I-] |
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| InChI | InChI=1S/C29H25N2S2.HI/c1-3-30-24-18-16-20-10-5-7-12-22(20)28(24)32-26(30)14-9-15-27-31(4-2)25-19-17-21-11-6-8-13-23(21)29(25)33-27;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1 |
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| InChIKey | FOBSEAXEPZHUDU-UHFFFAOYSA-M |
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| XLogP | 5.01 |
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| TPSA | 7.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 592.57 |
| LogP ≤ 5 | 5.01 |
| 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': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole iodide?
The IUPAC name of (2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole iodide (CID 12825179) is (2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole iodide.
What is the SMILES notation for (2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole iodide?
The canonical SMILES for (2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole iodide is CCN1/C(=C/C=C/c2sc3c4ccccc4ccc3[n+]2CC)Sc2c1ccc1ccccc21.[I-].
What is the InChIKey of (2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole iodide?
The InChIKey is FOBSEAXEPZHUDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H25N2S2.HI/c1-3-30-24-18-16-20-10-5-7-12-22(20)28(24)32-26(30)14-9-15-27-31(4-2)25-19-17-21-11-6-8-13-23(21)29(25)33-27;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole iodide?
(2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole iodide has a molecular weight of 592.57 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-ethyl-2-[(E)-3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole iodide is sourced from PubChem (CID 12825179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).