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750-90-3 | 2,5-dichloro-4-{4-[(e)-(4-dodecylphenyl)diazenyl]-3-methyl-5-oxo-4,5-dihydro-1h-pyrazol-1-yl}benzenesulfonic acid
CAS No: 750-90-3 Catalog No: AG005ECT MDL No:
Product Description
Catalog Number:
AG005ECT
Chemical Name:
2,5-dichloro-4-{4-[(e)-(4-dodecylphenyl)diazenyl]-3-methyl-5-oxo-4,5-dihydro-1h-pyrazol-1-yl}benzenesulfonic acid
CAS Number:
750-90-3
Molecular Formula:
C28H36Cl2N4O4S
Molecular Weight:
595.5808
IUPAC Name:
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;2-hydroxybenzoic acid
InChI:
InChI=1S/C20H24N2O2.C7H6O3/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;8-6-4-2-1-3-5(6)7(9)10/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1-4,8H,(H,9,10)/t13-,14-,19-,20+;/m0./s1
InChI Key:
MAYUSTFJKJSJNC-DSXUQNDKSA-N
SMILES:
CCCCCCCCCCCCc1ccc(cc1)/N=N/C1C(=NN(C1=O)c1cc(Cl)c(cc1Cl)S(=O)(=O)O)C
EC Number:
212-027-7
UNII:
6DY04L71DR
Properties
Complexity:
590
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
462.215g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
462.546g/mol
Monoisotopic Mass:
462.215g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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