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171367-97-8 | Benzothiazolium, 3-ethyl-2-[(1-ethyl-4(1H)-quinolinylidene)methyl]-
CAS No: 171367-97-8 Catalog No: AG007U75 MDL No:
Product Description
Catalog Number:
AG007U75
Chemical Name:
Benzothiazolium, 3-ethyl-2-[(1-ethyl-4(1H)-quinolinylidene)methyl]-
CAS Number:
171367-97-8
Molecular Formula:
C21H21N2S+
Molecular Weight:
333.4698
IUPAC Name:
3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
InChI:
InChI=1S/C21H21N2S/c1-3-22-14-13-16(17-9-5-6-10-18(17)22)15-21-23(4-2)19-11-7-8-12-20(19)24-21/h5-15H,3-4H2,1-2H3/q+1
InChI Key:
SFTZBFQWPQDHFP-UHFFFAOYSA-N
SMILES:
CCn1ccc(=Cc2sc3c([n+]2CC)cccc3)c2c1cccc2
Properties
Complexity:
463
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
333.143g/mol
Formal Charge:
1
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
333.473g/mol
Monoisotopic Mass:
333.143g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
32.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
5.5
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