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85188-17-6 | SODIUM 2'-[4-[[2,4-DIHYDROXY-5-(PHENYLAZO)PHENYL]AZO]PHENYL]-6-METHYL[2,6'-BIBENZO[D]THIAZOLE]-7-SULFONATE
CAS No: 85188-17-6 Catalog No: AG008FYU MDL No:
Product Description
Catalog Number:
AG008FYU
Chemical Name:
SODIUM 2'-[4-[[2,4-DIHYDROXY-5-(PHENYLAZO)PHENYL]AZO]PHENYL]-6-METHYL[2,6'-BIBENZO[D]THIAZOLE]-7-SULFONATE
CAS Number:
85188-17-6
Molecular Formula:
C33H21N6NaO5S3
Molecular Weight:
700.7418
IUPAC Name:
sodium;2-[2-[4-[(2,4-dihydroxy-5-phenyldiazenylphenyl)diazenyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate
InChI:
InChI=1S/C33H22N6O5S3.Na/c1-18-7-13-24-30(31(18)47(42,43)44)46-33(35-24)20-10-14-23-29(15-20)45-32(34-23)19-8-11-22(12-9-19)37-39-26-16-25(27(40)17-28(26)41)38-36-21-5-3-2-4-6-21;/h2-17,40-41H,1H3,(H,42,43,44);/q;+1/p-1
InChI Key:
YGLGUUMAMNNUST-UHFFFAOYSA-M
SMILES:
Oc1cc(O)c(cc1N=Nc1ccc(cc1)c1sc2c(n1)ccc(c2)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)[O-])N=Nc1ccccc1.[Na+]
EC Number:
286-207-9
Properties
Complexity:
1230
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
700.063g/mol
Formal Charge:
0
Heavy Atom Count:
48
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
700.738g/mol
Monoisotopic Mass:
700.063g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
238A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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