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29637-13-6 | Quinolinium, 1-ethyl-2-[[3-(3-sulfobutyl)-2(3H)-benzothiazolylidene]methyl]-, inner salt
CAS No: 29637-13-6 Catalog No: AG002YYN MDL No:
Product Description
Catalog Number:
AG002YYN
Chemical Name:
Quinolinium, 1-ethyl-2-[[3-(3-sulfobutyl)-2(3H)-benzothiazolylidene]methyl]-, inner salt
CAS Number:
29637-13-6
IUPAC Name:
4-[2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonate
InChI:
InChI=1S/C23H24N2O3S2/c1-3-24-19(13-12-18-8-4-5-9-20(18)24)16-23-25(15-14-17(2)30(26,27)28)21-10-6-7-11-22(21)29-23/h4-13,16-17H,3,14-15H2,1-2H3
InChI Key:
PLTCHVJRCUWJNU-UHFFFAOYSA-N
EC Number:
249-741-3
Properties
Complexity:
707
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:
5
Topological Polar Surface Area:
98A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
4.7
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