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85187-77-5 | BIS[5-(DIMETHYLAMINO)-2-[[4-(DIMETHYLAMINO)PHENYL]AZO]-3-METHYL-1,3,4-THIADIAZOLIUM] SULFATE
CAS No: 85187-77-5 Catalog No: AG004QL0 MDL No:
Product Description
Catalog Number:
AG004QL0
Chemical Name:
BIS[5-(DIMETHYLAMINO)-2-[[4-(DIMETHYLAMINO)PHENYL]AZO]-3-METHYL-1,3,4-THIADIAZOLIUM] SULFATE
CAS Number:
85187-77-5
Molecular Formula:
C26H38N12O4S3
Molecular Weight:
678.8529
IUPAC Name:
5-[[4-(dimethylamino)phenyl]diazenyl]-N,N,4-trimethyl-1,3,4-thiadiazol-4-ium-2-amine;sulfate
InChI:
InChI=1S/2C13H19N6S.H2O4S/c2*1-17(2)11-8-6-10(7-9-11)14-15-12-19(5)16-13(20-12)18(3)4;1-5(2,3)4/h2*6-9H,1-5H3;(H2,1,2,3,4)/q2*+1;/p-2
InChI Key:
JYJKZYFNHUSIDY-UHFFFAOYSA-L
SMILES:
[O-]S(=O)(=O)[O-].C[n+]1nc(sc1N=Nc1ccc(cc1)N(C)C)N(C)C.C[n+]1nc(sc1N=Nc1ccc(cc1)N(C)C)N(C)C
EC Number:
286-165-1
Properties
Complexity:
389
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
678.23g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
16
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
678.85g/mol
Monoisotopic Mass:
678.23g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
241A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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