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5-TRITC

CAS No.:
80724-19-2
Catalog Number:
AG00G5OH
Molecular Formula:
C25H21N3O3S
Molecular Weight:
443.5175
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Product Description
Catalog Number:
AG00G5OH
Chemical Name:
5-TRITC
CAS Number:
80724-19-2
Molecular Formula:
C25H21N3O3S
Molecular Weight:
443.5175
MDL Number:
MFCD07438035
IUPAC Name:
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-isothiocyanatobenzoate
InChI:
InChI=1S/C25H21N3O3S/c1-27(2)16-6-9-19-22(12-16)31-23-13-17(28(3)4)7-10-20(23)24(19)18-8-5-15(26-14-32)11-21(18)25(29)30/h5-13H,1-4H3
InChI Key:
IJSMFQNTEUNRPY-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc2c(c1)C(=O)OC12c2ccc(cc2Oc2c1ccc(c2)N(C)C)N(C)C
Properties
Complexity:
904  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
443.13g/mol
Formal Charge:
0
Heavy Atom Count:
32  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
443.521g/mol
Monoisotopic Mass:
443.13g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
100A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.1  
Literature
Title Journal
Imbalanced tunneling ready states in alcohol dehydrogenase model reactions: rehybridization lags behind H-tunneling. Chemical communications (Cambridge, England) 20121128
Isolation of a new xanthylium-related pigment from adzuki beans Vigna angularis. Bioscience, biotechnology, and biochemistry 20120101
Substituent control of DNA binding modes in a series of chalcogenoxanthylium photosensitizers as determined by isothermal titration calorimetry and topoisomerase I DNA unwinding assay. Bioorganic & medicinal chemistry 20081215
The role of copper(II) in the bridging reactions of (+)-catechin by glyoxylic acid in a model white wine. Journal of agricultural and food chemistry 20031008
An old but simple and efficient method to elucidate the oxidation mechanism of NAD(P)H model 1-Aryl-1,4-dihydronicotinamides by cations 2-methyl-5-nitroisoquinolium, tropylium, and xanthylium in aqueous solution. The Journal of organic chemistry 20010126
Properties