Benzothiazolium, 5-chloro-2-[2-[[5-chloro-3-(4-sulfobutyl)-2(3H)-benzothiazolylidene]methyl]-1-buten-1-yl]-3-(4-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1)
Basic information
- CAS
63450-48-6- Standard SMILES
CCC(=Cc1sc2ccc(Cl)cc2[n+]1CCCCS(=O)(=O)O)C=C1Sc2ccc(Cl)cc2N1CCCCS(=O)(=O)[O-].CCN(CC)CC- InChIKey
RUOZVASHYBSRES-UHFFFAOYSA-N- Molecular formula
- C33H45Cl2N3O6S4
- Average molar mass
- 778.9 g/mol
- Monoisotopic mass
- 777.1568262
Names & identifiers
- Preferred name
- Benzothiazolium, 5-chloro-2-[2-[[5-chloro-3-(4-sulfobutyl)-2(3H)-benzothiazolylidene]methyl]-1-buten-1-yl]-3-(4-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1)
- IUPAC
- 4-[5-chloro-2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;N,N-diethylethanamine
- English name
- 5-Chloro-2-[2-[5-chloro-3-(4-sulfobutyl)-3H-benzothiazol-2-ylidenemethyl]-but-1-enyl]-3-(4 sulfobutyl)-benzothiazol-3-ium hydroxide, inner salt, triethylammonium salt
- Molecular formula
- C33H45Cl2N3O6S4
- Molecular weight
- 778.88
Names & synonyms
63450-48-6DTXSID5069831RefChem:118668DTXCID9043853Benzothiazolium, 5-chloro-2-[2-[[5-chloro-3-(4-sulfobutyl)-2(3H)-benzothiazolylidene]methyl]-1-buten-1-yl]-3-(4-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamineSCHEMBL211437755-Chloro-2-[2-[5-chloro-3-(4-sulfobutyl)-3H-benzothiazol-2-ylidenemethyl]-but-1-enyl]- 3-(4-sulfobutyl)-benzothiazol-3-ium hydroxide, inner salt, triethylammonium saltS22785-Chloro-2-[2-[5-chloro-3-(4-sulfobutyl)-3H-benzothiazol-2-ylidenemethyl]-but-1-enyl]-3-(4 sulfobutyl)-benzothiazol-3-ium hydroxide, inner salt, triethylammonium salt4-[5-Chloro-2-(2-{[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-2(3H)-ylidene]methyl}-1-buten-1-yl)-1,3-benzothiazol-3-ium-3-yl]-1-butanesulfonate-N,N-diethylethanamine(1:1)
Database identifiers
- CAS
63450-48-6- PubChem CID
Properties
Computed structural properties
- Topological polar surface area
- 192 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 15
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,170
Physicochemical properties
- EPA Substance Registry System
- 5 · Benzothiazolium, 5-chloro-2-[2-[[5-chloro-3-(4-sulfobutyl)-2(3H)-benzothiazolylidene]methyl]-1-butenyl]-3-(4-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1) (63450-48-6)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS ClassificationNot Classified
Hazard information
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzothiazolium, 5-chloro-2-[2-[[5-chloro-3-(4-sulfobutyl)-2(3H)-benzothiazolylidene]methyl]-1-buten-1-yl]-3-(4-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1): ACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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