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CAS No.: | 1029939-19-2 |
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Name: | Benzothiazolium, 2-[3-[1-(2-hydroxyethyl)-4(1H)-quinolinylidene]-1-propen-1-yl]-3-methyl-, tetrafluoroborate(1-) |
Molecular Structure: | |
Formula: | C22H21BF4N2OS |
Molecular Weight: | 448.2846 |
Synonyms: | 1-(2-hydroxyethyl)-4-[(1E,3E)-3-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]quinolinium tetrafluoroborate; |
PSA: | 57.28000 |
LogP: | 4.74780 |
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The Benzothiazolium, 2-[3-[1-(2-hydroxyethyl)-4(1H)-quinolinylidene]-1-propen-1-yl]-3-methyl-, tetrafluoroborate(1-) is a organic compound with the formula C22H21BF4N2OS. With the CAS registry number 1029939-19-2, its systematic name is called 1-(2-hydroxyethyl)-4-[(1E,3E)-3-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]quinolinium tetrafluoroborate.
Physical properties of Benzothiazolium, 2-[3-[1-(2-hydroxyethyl)-4(1H)-quinolinylidene]-1-propen-1-yl]-3-methyl-, tetrafluoroborate(1-): (1)#H bond acceptors: 3; (2)#H bond donors: 1; (3)#Freely Rotating Bonds: 5; (4)Polar Surface Area: 41.65 Å2.
You can still convert the following datas into molecular structure:
(1)SMILES: F[B-](F)(F)F.OCC[n+]2c1c(cccc1)c(cc2)\C=C\C=C4\Sc3ccccc3N4C
(2)InChI: InChI=1/C22H21N2OS.BF4/c1-23-20-10-4-5-11-21(20)26-22(23)12-6-7-17-13-14-24(15-16-25)19-9-3-2-8-18(17)19;2-1(3,4)5/h2-14,25H,15-16H2,1H3;/q+1;-1
(3)InChIKey: XHQKRIIPKKHSSY-UHFFFAOYAC