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88446-88-2 | Thiazolium, 2-[[4-[bis(2-cyanoethyl)amino]phenyl]azo]-3-methyl-, iodide
CAS No: 88446-88-2 Catalog No: AG004JJW MDL No:
Product Description
Catalog Number:
AG004JJW
Chemical Name:
Thiazolium, 2-[[4-[bis(2-cyanoethyl)amino]phenyl]azo]-3-methyl-, iodide
CAS Number:
88446-88-2
Molecular Formula:
C16H17IN6S
Molecular Weight:
452.3158
IUPAC Name:
3-[N-(2-cyanoethyl)-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]propanenitrile;iodide
InChI:
InChI=1S/C16H17N6S.HI/c1-21-12-13-23-16(21)20-19-14-4-6-15(7-5-14)22(10-2-8-17)11-3-9-18;/h4-7,12-13H,2-3,10-11H2,1H3;1H/q+1;/p-1
InChI Key:
MGCVAGFMZYALNR-UHFFFAOYSA-M
SMILES:
N#CCCN(c1ccc(cc1)N=Nc1scc[n+]1C)CCC#N.[I-]
Properties
Complexity:
461
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
452.028g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
452.318g/mol
Monoisotopic Mass:
452.028g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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