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101317-85-5 | BENZOTHIAZOLIUM, 3-METHYL-2-[(3-METHYL-2(3H)-BENZOTHIAZOLYLIDENE)AMINO]-, 4-METHYLBENZENESULFONATE (1:1)
CAS No: 101317-85-5 Catalog No: AG00047U MDL No:
Product Description
Catalog Number:
AG00047U
Chemical Name:
BENZOTHIAZOLIUM, 3-METHYL-2-[(3-METHYL-2(3H)-BENZOTHIAZOLYLIDENE)AMINO]-, 4-METHYLBENZENESULFONATE (1:1)
CAS Number:
101317-85-5
Molecular Formula:
C23H21N3O3S3
Molecular Weight:
483.6261
IUPAC Name:
4-methylbenzenesulfonate;3-methyl-N-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1,3-benzothiazol-2-imine
InChI:
InChI=1S/C16H14N3S2.C7H8O3S/c1-18-11-7-3-5-9-13(11)20-15(18)17-16-19(2)12-8-4-6-10-14(12)21-16;1-6-2-4-7(5-3-6)11(8,9)10/h3-10H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChI Key:
BEWMUBHQRRKLHH-UHFFFAOYSA-M
SMILES:
Cn1c(=Nc2sc3c([n+]2C)cccc3)sc2c1cccc2.Cc1ccc(cc1)S(=O)(=O)[O-]
Properties
Complexity:
583
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
483.075g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
483.619g/mol
Monoisotopic Mass:
483.075g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
139A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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