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89542-91-6 | Benzothiazolium, 4-methyl-3-(phenylmethyl)-, bromide
CAS No: 89542-91-6 Catalog No: AG00401E MDL No:
Product Description
Catalog Number:
AG00401E
Chemical Name:
Benzothiazolium, 4-methyl-3-(phenylmethyl)-, bromide
CAS Number:
89542-91-6
Molecular Formula:
C15H14BrNS
Molecular Weight:
320.2474
IUPAC Name:
3-benzyl-4-methyl-1,3-benzothiazol-3-ium;bromide
InChI:
InChI=1S/C15H14NS.BrH/c1-12-6-5-9-14-15(12)16(11-17-14)10-13-7-3-2-4-8-13;/h2-9,11H,10H2,1H3;1H/q+1;/p-1
InChI Key:
ZAQKNBYHGQJWEN-UHFFFAOYSA-M
SMILES:
Cc1cccc2c1[n+](cs2)Cc1ccccc1.[Br-]
Properties
Complexity:
249
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
319.003g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
320.248g/mol
Monoisotopic Mass:
319.003g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
32.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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