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89542-46-1 | Benzothiazolium, 3-[(4-cyanophenyl)methyl]-, bromide
CAS No: 89542-46-1 Catalog No: AG003YLX MDL No:
Product Description
Catalog Number:
AG003YLX
Chemical Name:
Benzothiazolium, 3-[(4-cyanophenyl)methyl]-, bromide
CAS Number:
89542-46-1
Molecular Formula:
C15H11BrN2S
Molecular Weight:
331.2302
IUPAC Name:
4-(1,3-benzothiazol-3-ium-3-ylmethyl)benzonitrile;bromide
InChI:
InChI=1S/C15H11N2S.BrH/c16-9-12-5-7-13(8-6-12)10-17-11-18-15-4-2-1-3-14(15)17;/h1-8,11H,10H2;1H/q+1;/p-1
InChI Key:
BSXRZHWMIWHPRZ-UHFFFAOYSA-M
SMILES:
N#Cc1ccc(cc1)C[n+]1csc2c1cccc2.[Br-]
Properties
Complexity:
327
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
329.983g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
331.231g/mol
Monoisotopic Mass:
329.983g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
55.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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