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63912-44-7 | 1-ethyl-2-[[3-(4-sulphonatobutyl)-3H-benzothiazol-2-ylidene]methyl]quinolinium
CAS No: 63912-44-7 Catalog No: AG00ETQP MDL No:
Product Description
Catalog Number:
AG00ETQP
Chemical Name:
1-ethyl-2-[[3-(4-sulphonatobutyl)-3H-benzothiazol-2-ylidene]methyl]quinolinium
CAS Number:
63912-44-7
IUPAC Name:
4-[2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
InChI:
InChI=1S/C23H24N2O3S2/c1-2-24-19(14-13-18-9-3-4-10-20(18)24)17-23-25(15-7-8-16-30(26,27)28)21-11-5-6-12-22(21)29-23/h3-6,9-14,17H,2,7-8,15-16H2,1H3
InChI Key:
DCTMOORIUHYEPD-UHFFFAOYSA-N
EC Number:
264-562-0
Properties
Complexity:
692
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
440.123g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
440.576g/mol
Monoisotopic Mass:
440.123g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
98A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.6
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