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77737-19-0 | 3-Ethyl-2-(2-((3-ethyl-3H-benzothiazol-2-ylidene)methyl)but-1-enyl)benzothiazolium p-toluenesulphonate
CAS No: 77737-19-0 Catalog No: AG008OI7 MDL No:
Product Description
Catalog Number:
AG008OI7
Chemical Name:
3-Ethyl-2-(2-((3-ethyl-3H-benzothiazol-2-ylidene)methyl)but-1-enyl)benzothiazolium p-toluenesulphonate
CAS Number:
77737-19-0
Molecular Formula:
C30H32N2O3S3
Molecular Weight:
564.7817
IUPAC Name:
(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;4-methylbenzenesulfonate
InChI:
InChI=1S/C23H25N2S2.C7H8O3S/c1-4-17(15-22-24(5-2)18-11-7-9-13-20(18)26-22)16-23-25(6-3)19-12-8-10-14-21(19)27-23;1-6-2-4-7(5-3-6)11(8,9)10/h7-16H,4-6H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChI Key:
SLSUKXBQBDQRTK-UHFFFAOYSA-M
SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].CCC(=Cc1sc2c([n+]1CC)cccc2)C=c1sc2c(n1CC)cccc2
EC Number:
278-756-8
Properties
Complexity:
719
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
564.158g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
564.777g/mol
Monoisotopic Mass:
564.158g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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