benzoxazolium, 2-(3-(5,6-dichloro-1-ethyl-1,3-dihydro-3-(3-sulfopropyl)-2h-benzimidazol-2-ylidene)-1-propen-1-yl)-3-ethyl-, inner salt
Basic information
- CAS
19163-98-5- Standard SMILES
CCN1C(=CC=Cc2oc3ccccc3[n+]2CC)N(CCCS(=O)(=O)[O-])c2cc(Cl)c(Cl)cc21- InChIKey
IMDXVKVCQNKAQT-UHFFFAOYSA-N- Molecular formula
- C24H25Cl2N3O4S
- Average molar mass
- 522.4 g/mol
- Monoisotopic mass
- 521.0942828
Overview
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Names & identifiers
- Preferred name
- benzoxazolium, 2-(3-(5,6-dichloro-1-ethyl-1,3-dihydro-3-(3-sulfopropyl)-2h-benzimidazol-2-ylidene)-1-propen-1-yl)-3-ethyl-, inner salt
- IUPAC
- 3-[5,6-dichloro-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propane-1-sulfonate
Names & synonyms
EINECS 242-853-35,6-Dichloro-1-ethyl-2-(3-(3-ethyl-2(3H)-benzoxazolylidene)-1-propenyl)-3-(3-sulfopropyl)-1H-benzimidazolium hydroxide, inner saltBenzoxazolium, 2-(3-(5,6-dichloro-1-ethyl-1,3-dihydro-3-(3-sulfopropyl)-2H-benzimidazol-2-ylidene)-1-propen-1-yl)-3-ethyl-, inner saltBenzoxazolium, 2-(3-(5,6-dichloro-1-ethyl-1,3-dihydro-3-(3-sulfopropyl)-2H-benzimidazol-2-ylidene)-1-propenyl)-3-ethyl-, inner saltBenzoxazolium, 2-[3-[5,6-dichloro-1-ethyl-1,3-dihydro-3-(3-sulfopropyl)-2H-benzimidazol-2-ylidene]-1-propenyl]-3-ethyl-, inner saltBenzoxazolium, 2-(3-(5,6-dichloro-1-ethyl-1,3-dihydro-3-(3-sulfopropyl)-2H-benzimidazol-2-ylidene)-1-propenyl)-3-ethyl-, hydroxide, inner saltBenzoxazolium, 2-[3-[5,6-dichloro-1-ethyl-1,3-dihydro-3-(3-sulfopropyl)-2H-benzimidazol-2-ylidene]-1-propen-1-yl]-3-ethyl-, inner saltRefChem:56640519163-98-53-[5,6-dichloro-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propane-1-sulfonateIMDXVKVCQNKAQT-UHFFFAOYSA-N2-(3-(5,6-Dichloro-1-ethyl-1,3-dihydro-3-(3-sulphonatopropyl)-2H-benzimidazol-2-ylidene)prop-1-enyl)-3-ethylbenzoxazolium
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Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 89.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 851
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 InformationHazard Traits - Bioaccumulation; Environmental Persistence
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoxazolium, 2-[3-[5,6-dichloro-1-ethyl-1,3-dihydro-3-(3-sulfopropyl)-2H-benzimidazol-2-ylidene]-1-propen-1-yl]-3-ethyl-, inner salt: INACTIVE
Related reactions
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Compound notes
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