benzothiazolium, 5-chloro-2-(2-((5-chloro-3-ethyl-2(3h)-benzothiazolylidene)methyl)-1-buten-1-yl)-3-(3-sulfobutyl)-, inner salt
Basic information
- CAS
18426-55-6- Standard SMILES
CCC(=Cc1sc2ccc(Cl)cc2[n+]1CCC(C)S(=O)(=O)[O-])C=C1Sc2ccc(Cl)cc2N1CC- InChIKey
JUASOEGJZZHZCQ-UHFFFAOYSA-N- Molecular formula
- C25H26Cl2N2O3S3
- Average molar mass
- 569.6 g/mol
- Monoisotopic mass
- 568.0482616
Names & identifiers
- Preferred name
- benzothiazolium, 5-chloro-2-(2-((5-chloro-3-ethyl-2(3h)-benzothiazolylidene)methyl)-1-buten-1-yl)-3-(3-sulfobutyl)-, inner salt
- IUPAC
- 4-[5-chloro-2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonate
Names & synonyms
18426-55-6EINECS 242-302-7Benzothiazolium, 5-chloro-2-(2-((5-chloro-3-ethyl-2(3H)-benzothiazolylidene)methyl)-1-buten-1-yl)-3-(3-sulfobutyl)-, inner saltBenzothiazolium, 5-chloro-2-(2-((5-chloro-3-ethyl-2(3H)-benzothiazolylidene)methyl)-1-butenyl)-3-(3-sulfobutyl)-, inner saltBenzothiazolium, 5-chloro-2-[2-[(5-chloro-3-ethyl-2(3H)-benzothiazolylidene)methyl]-1-butenyl]-3-(3-sulfobutyl)-, inner saltBenzothiazolium, 5-chloro-2-[2-[(5-chloro-3-ethyl-2(3H)-benzothiazolylidene)methyl]-1-buten-1-yl]-3-(3-sulfobutyl)-, inner saltRefChem:1186695-Chloro-2-(2-((5-chloro-3-ethyl-3H-benzothiazol-2-ylidene)methyl)but-1-enyl)-3-(3-sulphonatobutyl)benzothiazolium4-[5-chloro-2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonateJUASOEGJZZHZCQ-UHFFFAOYSA-NDTXSID801015452NS00052984
Show more names
4-(5-Chloro-2-{2-[(5-chloro-3-ethyl-1,3-benzothiazol-2(3H)-ylidene)methyl]but-1-en-1-yl}-1,3-benzothiazol-3-ium-3-yl)butane-2-sulfonate
Properties
Computed structural properties
- XLogP
- 7.9
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 897
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: Benzothiazolium, 5-chloro-2-[2-[(5-chloro-3-ethyl-2(3H)-benzothiazolylidene)methyl]-1-butenyl]-3-(3-sulfobutyl)-, hydroxide, inner salt
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzothiazolium, 5-chloro-2-[2-[(5-chloro-3-ethyl-2(3H)-benzothiazolylidene)methyl]-1-buten-1-yl]-3-(3-sulfobutyl)-, inner salt: ACTIVE
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Related reactions
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Compound notes
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