Basic information
- CAS
63148-91-4- Standard SMILES
CCN(CC)CC.CCN1C(=CC=Cc2n(CC)c3cc(Cl)c(Cl)cc3[n+]2CCC(C)S(=O)(=O)[O-])N(CCC(C)S(=O)(=O)O)c2cc(Cl)c(Cl)cc21- InChIKey
GJBYYQWPGHLDGU-UHFFFAOYSA-N- Molecular formula
- C29H34Cl4N4O6S2.C6H15N
- Average molar mass
- 841.7 g/mol
- Monoisotopic mass
- 839.187837
Names & identifiers
- Preferred name
- 1H-Benzimidazolium, 5,6-dichloro-2-[3-[5,6-dichloro-1-ethyl-1,3-dihydro-3-(3-sulfobutyl)-2H-benzimidazol-2-ylidene]-1-propen-1-yl]-1-ethyl-3-(3-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1)
- IUPAC
- 4-[5,6-dichloro-2-[3-[5,6-dichloro-1-ethyl-3-(3-sulfobutyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethylbenzimidazol-1-ium-1-yl]butane-2-sulfonate;N,N-diethylethanamine
Names & synonyms
EINECS 263-943-963148-91-4RefChem:79721
Database identifiers
- CAS
63148-91-4- PubChem CID
- 112600
- EC Number
- 263-943-9
Properties
Computed structural properties
- Topological polar surface area
- 147 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 14
- Heavy atoms
- 52
- Formal charge
- 0
- Complexity
- 1,310
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: 1H-Benzimidazolium, 5,6-dichloro-2-[3-[5,6-dichloro-1-ethyl-1,3-dihydro-3-(3-sulfobutyl)-2H-benzimidazol-2-ylidene]-1-propenyl]-1-ethyl-3-(3-sulfobutyl)-, hydroxide, inner salt, compound with N,N-diethylethanamine (1:1)
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1H-Benzimidazolium, 5,6-dichloro-2-[3-[5,6-dichloro-1-ethyl-1,3-dihydro-3-(3-sulfobutyl)-2H-benzimidazol-2-ylidene]-1-propen-1-yl]-1-ethyl-3-(3-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1): INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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