Basic information
- CAS
63148-88-9- Standard SMILES
CCC(=Cc1sc2ccc(Cl)cc2[n+]1CCC(C)S(=O)(=O)[O-])C=C1Sc2ccc(Cl)cc2N1CCC(C)S(=O)(=O)O.CCN(CC)CC- InChIKey
NNMQYTMACFLYLD-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-(3-sulfobutyl)-2(3H)-benzothiazolylidene)methyl)-1-buten-1-yl)-3-(3-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1)
- IUPAC
- 4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonate;N,N-diethylethanamine
Names & synonyms
EINECS 263-940-263148-88-9RefChem:118665Hydrogen 5-chloro-2-(2-((5-chloro-3-(3-sulphonatobutyl)-3H-benzothiazol-2-ylidene)methyl)but-1-enyl)-3-(3-sulphonatobutyl)benzothiazolium, compound with triethylamine (1:1)
Database identifiers
- CAS
63148-88-9- PubChem CID
- 112596
- EC Number
- 263-940-2
Properties
Computed structural properties
- Topological polar surface area
- 192 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 13
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,200
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzothiazolium, 5-chloro-2-[2-[[5-chloro-3-(3-sulfobutyl)-2(3H)-benzothiazolylidene]methyl]-1-buten-1-yl]-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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