About 1-methyl-2-[3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-phenylprop-2-enylidene]benzo[e][1,3]benzothiazole chloride
1-methyl-2-[3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-phenylprop-2-enylidene]benzo[e][1,3]benzothiazole chloride (PubChem CID 73186199) has the molecular formula C33H25ClN2S2
and a molecular weight of 549.16 g/mol. Its IUPAC name is 1-methyl-2-[3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-phenylprop-2-enylidene]benzo[e][1,3]benzothiazole chloride.
Molecular Properties
| Compound Name | 1-methyl-2-[3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-phenylprop-2-enylidene]benzo[e][1,3]benzothiazole chloride |
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| PubChem CID | 73186199 |
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| Molecular Formula | C33H25ClN2S2 |
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| Molecular Weight | 549.16 g/mol |
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| Exact Mass | 548.11 |
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| IUPAC Name | 1-methyl-2-[3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-phenylprop-2-enylidene]benzo[e][1,3]benzothiazole chloride |
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| SMILES | CN1C(=CC(=Cc2sc3ccc4ccccc4c3[n+]2C)c2ccccc2)Sc2ccc3ccccc3c21.[Cl-] |
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| InChI | InChI=1S/C33H25N2S2.ClH/c1-34-30(36-28-18-16-23-12-6-8-14-26(23)32(28)34)20-25(22-10-4-3-5-11-22)21-31-35(2)33-27-15-9-7-13-24(27)17-19-29(33)37-31;/h3-21H,1-2H3;1H/q+1;/p-1 |
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| InChIKey | XSTCLOARHMMPHE-UHFFFAOYSA-M |
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| XLogP | 5.66 |
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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 | 3 |
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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 | 549.16 |
| LogP ≤ 5 | 5.66 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-methyl-2-[3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-phenylprop-2-enylidene]benzo[e][1,3]benzothiazole chloride?
The IUPAC name of 1-methyl-2-[3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-phenylprop-2-enylidene]benzo[e][1,3]benzothiazole chloride (CID 73186199) is 1-methyl-2-[3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-phenylprop-2-enylidene]benzo[e][1,3]benzothiazole chloride.
What is the SMILES notation for 1-methyl-2-[3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-phenylprop-2-enylidene]benzo[e][1,3]benzothiazole chloride?
The canonical SMILES for 1-methyl-2-[3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-phenylprop-2-enylidene]benzo[e][1,3]benzothiazole chloride is CN1C(=CC(=Cc2sc3ccc4ccccc4c3[n+]2C)c2ccccc2)Sc2ccc3ccccc3c21.[Cl-].
What is the InChIKey of 1-methyl-2-[3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-phenylprop-2-enylidene]benzo[e][1,3]benzothiazole chloride?
The InChIKey is XSTCLOARHMMPHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H25N2S2.ClH/c1-34-30(36-28-18-16-23-12-6-8-14-26(23)32(28)34)20-25(22-10-4-3-5-11-22)21-31-35(2)33-27-15-9-7-13-24(27)17-19-29(33)37-31;/h3-21H,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-2-[3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-phenylprop-2-enylidene]benzo[e][1,3]benzothiazole chloride?
1-methyl-2-[3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-phenylprop-2-enylidene]benzo[e][1,3]benzothiazole chloride has a molecular weight of 549.16 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-phenylprop-2-enylidene]benzo[e][1,3]benzothiazole chloride is sourced from PubChem (CID 73186199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).