Basic information
- CAS
20904-74-9- Standard SMILES
CCC(=Cc1sc2ccc(Cl)cc2[n+]1CCCCS(=O)(=O)O)C=C1Sc2ccc(Cl)cc2N1CCCCS(=O)(=O)[O-]- InChIKey
MBCYYQMJNFIFQX-UHFFFAOYSA-N- Molecular formula
- C27H30Cl2N2O6S4
- Average molar mass
- 677.7 g/mol
- Monoisotopic mass
- 676.0363768
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
- 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
Names & synonyms
EINECS 244-108-820904-74-9Benzothiazolium, 5-chloro-2-(2-((5-chloro-3-(4-sulfobutyl)-2(3H)-benzothiazolylidene)methyl)-1-buten-1-yl)-3-(4-sulfobutyl)-, inner saltBenzothiazolium, 5-chloro-2-(2-((5-chloro-3-(4-sulfobutyl)-2(3H)-benzothiazolylidene)methyl)-1-butenyl)-3-(4-sulfobutyl)-, inner saltBenzothiazolium, 5-chloro-2-[2-[[5-chloro-3-(4-sulfobutyl)-2(3H)-benzothiazolylidene]methyl]-1-buten-1-yl]-3-(4-sulfobutyl)-, inner saltRefChem:118667Hydrogen 5-chloro-2-(2-((5-chloro-3-(4-sulphonatobutyl)-3H-benzothiazol-2-ylidene)methyl)but-1-enyl)-3-(4-sulphonatobutyl)benzothiazolium
Database identifiers
- CAS
20904-74-9- PubChem CID
- 89403
- EC Number
- 244-108-8
Properties
Computed structural properties
- XLogP
- 7
- Topological polar surface area
- 189 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 12
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 1,140
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: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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