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82281-92-3 | 2-[[4-[ETHYL(2-HYDROXYPROPYL)AMINO]PHENYL]AZO]-6-METHOXY-3-METHYLBENZOTHIAZOLIUM ACETATE
CAS No: 82281-92-3 Catalog No: AG005GHY MDL No:
Product Description
Catalog Number:
AG005GHY
Chemical Name:
2-[[4-[ETHYL(2-HYDROXYPROPYL)AMINO]PHENYL]AZO]-6-METHOXY-3-METHYLBENZOTHIAZOLIUM ACETATE
CAS Number:
82281-92-3
Molecular Formula:
C22H28N4O4S
Molecular Weight:
444.5471
IUPAC Name:
1-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]propan-2-ol;acetate
InChI:
InChI=1S/C20H25N4O2S.C2H4O2/c1-5-24(13-14(2)25)16-8-6-15(7-9-16)21-22-20-23(3)18-11-10-17(26-4)12-19(18)27-20;1-2(3)4/h6-12,14,25H,5,13H2,1-4H3;1H3,(H,3,4)/q+1;/p-1
InChI Key:
GPRKEHDBUJMIKZ-UHFFFAOYSA-M
SMILES:
[O-]C(=O)C.CCN(c1ccc(cc1)N=Nc1sc2c([n+]1C)ccc(c2)OC)CC(O)C
EC Number:
279-926-4
Properties
Complexity:
512
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
444.183g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
444.55g/mol
Monoisotopic Mass:
444.183g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
130A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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