HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 112607Generated: November 4, 2026
Benzothiazolium, 2-[2-methyl-3-[3-(3-sulfobutyl)-2(3H)-benzothiazolylidene]-1-propen-1-yl]-3-(3-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1)
https://huagongshe.com/en/chemical/112607
Identifiers & Physical Properties
| CAS No. | 63149-02-0 |
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| Molecular formula | C26H30N2O6S4.C6H15N |
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| Average molar mass | 696 g/mol |
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| Monoisotopic mass | 695.21912086 g/mol |
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| SMILES | CC(=Cc1sc2ccccc2[n+]1CCC(C)S(=O)(=O)[O-])C=C1Sc2ccccc2N1CCC(C)S(=O)(=O)O.CCN(CC)CC |
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| InChIKey | KCSSBAQVWVNGSY-UHFFFAOYSA-N |
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| PubChem CID | 112607 |
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| EC No. | 263-950-7 |
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Chemical & Physical Properties
| Topological polar surface area | 192 |
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| Hydrogen bond donors | 1 |
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| Hydrogen bond acceptors | 10 |
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| Rotatable bonds | 12 |
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| Heavy atoms | 45 |
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| Formal charge | 0 |
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| Complexity | 1,110 |
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Safety & Regulations
| Regulatory information | Chemical: Benzothiazolium, 2-[2-methyl-3-[3-(3-sulfobutyl)-2(3H)-benzothiazolylidene]-1-propenyl]-3-(3-sulfobutyl)-, hydroxide, inner salt, compound with N,N-diethylethanamine (1:1) |
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![Benzothiazolium, 2-[2-methyl-3-[3-(3-sulfobutyl)-2(3H)-benzothiazolylidene]-1-propen-1-yl]-3-(3-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1) molecular structure](/img/chemical/112607.png)