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113395-53-2 | Benzothiazolium, 2-(2-phenylethenyl)-3-(phenylmethyl)-, perchlorate (1:1)
CAS No: 113395-53-2 Catalog No: AG0008FA MDL No:
Product Description
Catalog Number:
AG0008FA
Chemical Name:
Benzothiazolium, 2-(2-phenylethenyl)-3-(phenylmethyl)-, perchlorate (1:1)
CAS Number:
113395-53-2
Molecular Formula:
C22H18ClNO4S
Molecular Weight:
427.9006
IUPAC Name:
3-benzyl-2-(2-phenylethenyl)-1,3-benzothiazol-3-ium;perchlorate
InChI:
InChI=1S/C22H18NS.ClHO4/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;2-1(3,4)5/h1-16H,17H2;(H,2,3,4,5)/q+1;/p-1
InChI Key:
QXEPSVDHMUJAQS-UHFFFAOYSA-M
SMILES:
c1ccc(cc1)C=Cc1sc2c([n+]1Cc1ccccc1)cccc2.[O-][Cl](=O)(=O)=O
Properties
Complexity:
504
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
427.065g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
427.899g/mol
Monoisotopic Mass:
427.065g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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