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123794-87-6 | Benzothiazolium, 2,3-bis(phenylmethyl)-, bromide (1:1)
CAS No: 123794-87-6 Catalog No: AG000L3X MDL No:
Product Description
Catalog Number:
AG000L3X
Chemical Name:
Benzothiazolium, 2,3-bis(phenylmethyl)-, bromide (1:1)
CAS Number:
123794-87-6
Molecular Formula:
C21H18BrNS
Molecular Weight:
396.3433
IUPAC Name:
2,3-dibenzyl-1,3-benzothiazol-3-ium;bromide
InChI:
InChI=1S/C21H18NS.BrH/c1-3-9-17(10-4-1)15-21-22(16-18-11-5-2-6-12-18)19-13-7-8-14-20(19)23-21;/h1-14H,15-16H2;1H/q+1;/p-1
InChI Key:
XTIZGSZJEICEBJ-UHFFFAOYSA-M
SMILES:
c1ccc(cc1)C[n+]1c(Cc2ccccc2)sc2c1cccc2.[Br-]
Properties
Complexity:
359
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
395.034g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
396.346g/mol
Monoisotopic Mass:
395.034g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
32.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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