About [2-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]amino]-2-oxoethyl]-trimethylazanium
[2-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]amino]-2-oxoethyl]-trimethylazanium (PubChem CID 123959958) has the molecular formula C23H30N4OS+2
and a molecular weight of 410.59 g/mol. Its IUPAC name is [2-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]amino]-2-oxoethyl]-trimethylazanium.
Molecular Properties
| Compound Name | [2-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]amino]-2-oxoethyl]-trimethylazanium |
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| PubChem CID | 123959958 |
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| Molecular Formula | C23H30N4OS+2 |
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| Molecular Weight | 410.59 g/mol |
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| Exact Mass | 410.21 |
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| IUPAC Name | [2-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]amino]-2-oxoethyl]-trimethylazanium |
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| SMILES | CN(C)c1ccc(C=Cc2sc3cc(NC(=O)C[N+](C)(C)C)ccc3[n+]2C)cc1 |
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| InChI | InChI=1S/C23H29N4OS/c1-25(2)19-11-7-17(8-12-19)9-14-23-26(3)20-13-10-18(15-21(20)29-23)24-22(28)16-27(4,5)6/h7-15H,16H2,1-6H3/q+1/p+1 |
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| InChIKey | AWOPTPXIGSBQAR-UHFFFAOYSA-O |
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| XLogP | 3.61 |
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| TPSA | 36.22 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 410.59 |
| LogP ≤ 5 | 3.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]amino]-2-oxoethyl]-trimethylazanium?
The IUPAC name of [2-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]amino]-2-oxoethyl]-trimethylazanium (CID 123959958) is [2-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]amino]-2-oxoethyl]-trimethylazanium.
What is the SMILES notation for [2-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]amino]-2-oxoethyl]-trimethylazanium?
The canonical SMILES for [2-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]amino]-2-oxoethyl]-trimethylazanium is CN(C)c1ccc(C=Cc2sc3cc(NC(=O)C[N+](C)(C)C)ccc3[n+]2C)cc1.
What is the InChIKey of [2-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]amino]-2-oxoethyl]-trimethylazanium?
The InChIKey is AWOPTPXIGSBQAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N4OS/c1-25(2)19-11-7-17(8-12-19)9-14-23-26(3)20-13-10-18(15-21(20)29-23)24-22(28)16-27(4,5)6/h7-15H,16H2,1-6H3/q+1/p+1.
What are the key properties of [2-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]amino]-2-oxoethyl]-trimethylazanium?
[2-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]amino]-2-oxoethyl]-trimethylazanium has a molecular weight of 410.59 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]amino]-2-oxoethyl]-trimethylazanium is sourced from PubChem (CID 123959958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).