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93859-01-9 | 3-ETHYL-2-[3-(3-ETHYL-3H-BENZOTHIAZOL-2-YLIDENE)-2-METHYLPROP-1-ENYL]BENZOTHIAZOLIUM CHLORIDE
CAS No: 93859-01-9 Catalog No: AG00H8JS MDL No:
Product Description
Catalog Number:
AG00H8JS
Chemical Name:
3-ETHYL-2-[3-(3-ETHYL-3H-BENZOTHIAZOL-2-YLIDENE)-2-METHYLPROP-1-ENYL]BENZOTHIAZOLIUM CHLORIDE
CAS Number:
93859-01-9
Molecular Formula:
C22H23ClN2S2
Molecular Weight:
415.0144
IUPAC Name:
3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole;chloride
InChI:
InChI=1S/C22H23N2S2.ClH/c1-4-23-17-10-6-8-12-19(17)25-21(23)14-16(3)15-22-24(5-2)18-11-7-9-13-20(18)26-22;/h6-15H,4-5H2,1-3H3;1H/q+1;/p-1
InChI Key:
AKJSLZJYCTZNGZ-UHFFFAOYSA-M
SMILES:
CC[n+]1c(C=C(C=c2sc3c(n2CC)cccc3)C)sc2c1cccc2.[Cl-]
EC Number:
299-336-0
Properties
Complexity:
511
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
414.099g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
415.01g/mol
Monoisotopic Mass:
414.099g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
60.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
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