benzoxazolium, 2-(3-(1-(2-(acetyloxy)-3-sulfopropyl)-5,6-dichloro-3-ethyl-1,3-dihydro-2h-benzimidazol-2-ylidene)-1-propen-1-yl)-3-ethyl-, inner salt
Basic information
- CAS
68239-65-6- Standard SMILES
CCN1/C(=C\C=C\c2oc3ccccc3[n+]2CC)N(CC(CS(=O)(=O)[O-])OC(C)=O)c2cc(Cl)c(Cl)cc21- InChIKey
VUWMFLLNEXBFLA-UHFFFAOYSA-N- Molecular formula
- C26H27Cl2N3O6S
- Average molar mass
- 580.5 g/mol
- Monoisotopic mass
- 579.0997622
Names & identifiers
- Preferred name
- benzoxazolium, 2-(3-(1-(2-(acetyloxy)-3-sulfopropyl)-5,6-dichloro-3-ethyl-1,3-dihydro-2h-benzimidazol-2-ylidene)-1-propen-1-yl)-3-ethyl-, inner salt
- IUPAC
- 2-acetyloxy-3-[(2E)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propane-1-sulfonate
Names & synonyms
EINECS 269-458-9Benzoxazolium, 2-(3-(1-(2-(acetyloxy)-3-sulfopropyl)-5,6-dichloro-3-ethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)-1-propen-1-yl)-3-ethyl-, inner saltBenzoxazolium, 2-(3-(1-(2-(acetyloxy)-3-sulfopropyl)-5,6-dichloro-3-ethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)-1-propenyl)-3-ethyl-, inner salt68239-65-6Benzoxazolium, 2-[3-[1-[2-(acetyloxy)-3-sulfopropyl]-5,6-dichloro-3-ethyl-1,3-dihydro-2H-benzimidazol-2-ylidene]-1-propen-1-yl]-3-ethyl-, inner saltRefChem:1187052-(3-(1-(2-Acetoxy-3-sulphonatopropyl)-5,6-dichloro-3-ethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)prop-1-enyl)-3-ethylbenzoxazolium
Database identifiers
- CAS
68239-65-6- PubChem CID
- 5485432
- EC Number
- 269-458-9
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 9
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 992
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoxazolium, 2-[3-[1-[2-(acetyloxy)-3-sulfopropyl]-5,6-dichloro-3-ethyl-1,3-dihydro-2H-benzimidazol-2-ylidene]-1-propen-1-yl]-3-ethyl-, inner salt: INACTIVE
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Compound notes
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