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Home > Imidazoles > 123540-43-2
123540-43-2 | Imidazo[1,2-a]pyridinium, 2-[2-[4-[[2-(imino-1-pyrrolidinylmethyl)hydrazinylidene]methyl]phenyl]ethenyl]-1-methyl-, 4-methylbenzenesulfonate, 4-methylbenzenesulfonate (1:1:1)
CAS No: 123540-43-2 Catalog No: AG000KRP MDL No:
Product Description
Catalog Number:
AG000KRP
Chemical Name:
Imidazo[1,2-a]pyridinium, 2-[2-[4-[[2-(imino-1-pyrrolidinylmethyl)hydrazinylidene]methyl]phenyl]ethenyl]-1-methyl-, 4-methylbenzenesulfonate, 4-methylbenzenesulfonate (1:1:1)
CAS Number:
123540-43-2
Molecular Formula:
C36H40N6O6S2
Molecular Weight:
716.8694
IUPAC Name:
4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;N'-[(E)-[4-[(E)-2-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)ethenyl]phenyl]methylideneamino]pyrrolidine-1-carboximidamide
InChI:
InChI=1S/C22H25N6.2C7H8O3S/c1-26-20(17-28-15-3-2-6-21(26)28)12-11-18-7-9-19(10-8-18)16-24-25-22(23)27-13-4-5-14-27;2*1-6-2-4-7(5-3-6)11(8,9)10/h2-3,6-12,15-17H,4-5,13-14H2,1H3,(H2,23,25);2*2-5H,1H3,(H,8,9,10)/q+1;;/p-1/b12-11+,24-16+;;
InChI Key:
XYZMXSHPSCCLNU-GEIDZIPPSA-M
SMILES:
N=C(N1CCCC1)NN=Cc1ccc(cc1)C=Cc1cn2c([n+]1C)cccc2.Cc1ccc(cc1)S(=O)(=O)O.Cc1ccc(cc1)S(=O)(=O)[O-]
Properties
Complexity:
985
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
3
Exact Mass:
716.245g/mol
Formal Charge:
0
Heavy Atom Count:
50
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
716.872g/mol
Monoisotopic Mass:
716.245g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
191A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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