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29706-48-7 | Benzenesulfonic acid, 3-[[[4-[2-(2-benzothiazolyl)diazenyl]-3-methylphenyl]ethylamino]methyl]-
CAS No: 29706-48-7 Catalog No: AG002Z62 MDL No:
Product Description
Catalog Number:
AG002Z62
Chemical Name:
Benzenesulfonic acid, 3-[[[4-[2-(2-benzothiazolyl)diazenyl]-3-methylphenyl]ethylamino]methyl]-
CAS Number:
29706-48-7
Molecular Formula:
C23H22N4O3S2
Molecular Weight:
466.5758
IUPAC Name:
3-[[4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-3-methylanilino]methyl]benzenesulfonic acid
InChI:
InChI=1S/C23H22N4O3S2/c1-3-27(15-17-7-6-8-19(14-17)32(28,29)30)18-11-12-20(16(2)13-18)25-26-23-24-21-9-4-5-10-22(21)31-23/h4-14H,3,15H2,1-2H3,(H,28,29,30)
InChI Key:
QFZFXWNDIVQIAJ-UHFFFAOYSA-N
SMILES:
Cc1cc(CCNCc2cccc(c2)S(=O)(=O)O)ccc1N=Nc1nc2c(s1)cccc2
EC Number:
249-790-0
Properties
Complexity:
744
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
466.113g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
466.574g/mol
Monoisotopic Mass:
466.113g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
132A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.6
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