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113395-51-0 | Benzothiazolium, 2-(2-phenylethenyl)-3-(phenylmethyl)-, bromide (1:1)
CAS No: 113395-51-0 Catalog No: AG0008FB MDL No:
Product Description
Catalog Number:
AG0008FB
Chemical Name:
Benzothiazolium, 2-(2-phenylethenyl)-3-(phenylmethyl)-, bromide (1:1)
CAS Number:
113395-51-0
Molecular Formula:
C22H18BrNS
Molecular Weight:
408.3540
IUPAC Name:
3-benzyl-2-(2-phenylethenyl)-1,3-benzothiazol-3-ium;bromide
InChI:
InChI=1S/C22H18NS.BrH/c1-3-9-18(10-4-1)15-16-22-23(17-19-11-5-2-6-12-19)20-13-7-8-14-21(20)24-22;/h1-16H,17H2;1H/q+1;/p-1
InChI Key:
QKTDWOXEQFNJLM-UHFFFAOYSA-M
SMILES:
c1ccc(cc1)C=Cc1sc2c([n+]1Cc1ccccc1)cccc2.[Br-]
Properties
Complexity:
408
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
407.034g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
408.357g/mol
Monoisotopic Mass:
407.034g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
32.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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