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71215-84-4 | Benzothiazolium,2-[2-[4-[ethyl(2-hydroxypropyl)amino]phenyl]diazenyl]-6-methoxy-3-methyl-,chloride (1:1)
CAS No: 71215-84-4 Catalog No: AG005K98 MDL No:
Product Description
Catalog Number:
AG005K98
Chemical Name:
Benzothiazolium,2-[2-[4-[ethyl(2-hydroxypropyl)amino]phenyl]diazenyl]-6-methoxy-3-methyl-,chloride (1:1)
CAS Number:
71215-84-4
Molecular Formula:
C20H25ClN4O2S
Molecular Weight:
420.9561
IUPAC Name:
1-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]propan-2-ol;chloride
InChI:
InChI=1S/C20H25N4O2S.ClH/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;/h6-12,14,25H,5,13H2,1-4H3;1H/q+1;/p-1
InChI Key:
ZWISNCBFPSCRTK-UHFFFAOYSA-M
SMILES:
CCN(c1ccc(cc1)N=Nc1sc2c([n+]1C)ccc(c2)OC)CC(O)C.[Cl-]
EC Number:
275-272-9
Properties
Complexity:
487
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
420.139g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
420.956g/mol
Monoisotopic Mass:
420.139g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
89.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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