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53035-42-0 | 2-[3-(3-ethyl-3H-benzothiazol-2-ylidene)isobut-1-enyl]-3-(3-sulphonatopropyl)benzothiazolium
CAS No: 53035-42-0 Catalog No: AG00DTNR MDL No:
Product Description
Catalog Number:
AG00DTNR
Chemical Name:
2-[3-(3-ethyl-3H-benzothiazol-2-ylidene)isobut-1-enyl]-3-(3-sulphonatopropyl)benzothiazolium
CAS Number:
53035-42-0
IUPAC Name:
3-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
InChI:
InChI=1S/C23H24N2O3S3/c1-3-24-18-9-4-6-11-20(18)29-22(24)15-17(2)16-23-25(13-8-14-31(26,27)28)19-10-5-7-12-21(19)30-23/h4-7,9-12,15-16H,3,8,13-14H2,1-2H3
InChI Key:
OUIOLMCBRQVYLW-UHFFFAOYSA-N
EC Number:
258-314-0
Properties
Complexity:
779
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
472.095g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
472.636g/mol
Monoisotopic Mass:
472.095g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
5.7
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