About (2Z)-3-butyl-2-[(E)-3-(3-butylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole iodide
(2Z)-3-butyl-2-[(E)-3-(3-butylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole iodide (PubChem CID 118731741) has the molecular formula C33H33IN2S2
and a molecular weight of 648.68 g/mol. Its IUPAC name is (2Z)-3-butyl-2-[(E)-3-(3-butylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole iodide.
Molecular Properties
| Compound Name | (2Z)-3-butyl-2-[(E)-3-(3-butylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole iodide |
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| PubChem CID | 118731741 |
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| Molecular Formula | C33H33IN2S2 |
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| Molecular Weight | 648.68 g/mol |
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| Exact Mass | 648.11 |
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| IUPAC Name | (2Z)-3-butyl-2-[(E)-3-(3-butylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole iodide |
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| SMILES | CCCCN1/C(=C/C=C/c2sc3c4ccccc4ccc3[n+]2CCCC)Sc2c1ccc1ccccc21.[I-] |
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| InChI | InChI=1S/C33H33N2S2.HI/c1-3-5-22-34-28-20-18-24-12-7-9-14-26(24)32(28)36-30(34)16-11-17-31-35(23-6-4-2)29-21-19-25-13-8-10-15-27(25)33(29)37-31;/h7-21H,3-6,22-23H2,1-2H3;1H/q+1;/p-1 |
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| InChIKey | UNXKBWVTZHIYKD-UHFFFAOYSA-M |
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| XLogP | 6.57 |
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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 | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 648.68 |
| LogP ≤ 5 | 6.57 |
| 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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Analyze (2Z)-3-butyl-2-[(E)-3-(3-butylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole iodide with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2Z)-3-butyl-2-[(E)-3-(3-butylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole iodide?
The IUPAC name of (2Z)-3-butyl-2-[(E)-3-(3-butylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole iodide (CID 118731741) is (2Z)-3-butyl-2-[(E)-3-(3-butylbenzo[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-butyl-2-[(E)-3-(3-butylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole iodide?
The canonical SMILES for (2Z)-3-butyl-2-[(E)-3-(3-butylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole iodide is CCCCN1/C(=C/C=C/c2sc3c4ccccc4ccc3[n+]2CCCC)Sc2c1ccc1ccccc21.[I-].
What is the InChIKey of (2Z)-3-butyl-2-[(E)-3-(3-butylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole iodide?
The InChIKey is UNXKBWVTZHIYKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H33N2S2.HI/c1-3-5-22-34-28-20-18-24-12-7-9-14-26(24)32(28)36-30(34)16-11-17-31-35(23-6-4-2)29-21-19-25-13-8-10-15-27(25)33(29)37-31;/h7-21H,3-6,22-23H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (2Z)-3-butyl-2-[(E)-3-(3-butylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole iodide?
(2Z)-3-butyl-2-[(E)-3-(3-butylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole iodide has a molecular weight of 648.68 g/mol, XLogP of 6.57, 8 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)-3-(3-butylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole iodide is sourced from PubChem (CID 118731741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).