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68109-70-6 | 3-methyl-2-[5-(3-methyl-3H-benzoxazol-2-ylidene)penta-1,3-dienyl]benzoxazolium p-toluenesulphonate
CAS No: 68109-70-6 Catalog No: AG00FZJT MDL No:
Product Description
Catalog Number:
AG00FZJT
Chemical Name:
3-methyl-2-[5-(3-methyl-3H-benzoxazol-2-ylidene)penta-1,3-dienyl]benzoxazolium p-toluenesulphonate
CAS Number:
68109-70-6
IUPAC Name:
4-methylbenzenesulfonate;(2Z)-3-methyl-2-[(2E,4E)-5-(3-methyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoxazole
InChI:
InChI=1S/C21H19N2O2.C7H8O3S/c1-22-16-10-6-8-12-18(16)24-20(22)14-4-3-5-15-21-23(2)17-11-7-9-13-19(17)25-21;1-6-2-4-7(5-3-6)11(8,9)10/h3-15H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChI Key:
TYKOZQCHNVLQEU-UHFFFAOYSA-M
EC Number:
268-484-8
Properties
Complexity:
703
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
3
Exact Mass:
502.156g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
502.585g/mol
Monoisotopic Mass:
502.156g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
95.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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