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84962-50-5 | disodium 2,5-dichloro-4-{(e)-[2-(dibutylamino)-4-methyl-6-{[2-(4-sulfonatophenyl)ethyl]amino}pyrimidin-5-yl]diazenyl}benzenesulfonate
CAS No: 84962-50-5 Catalog No: AG004R7N MDL No:
Product Description
Catalog Number:
AG004R7N
Chemical Name:
disodium 2,5-dichloro-4-{(e)-[2-(dibutylamino)-4-methyl-6-{[2-(4-sulfonatophenyl)ethyl]amino}pyrimidin-5-yl]diazenyl}benzenesulfonate
CAS Number:
84962-50-5
Molecular Formula:
C27H32Cl2N6Na2O6S2
Molecular Weight:
717.5951
IUPAC Name:
disodium;2,5-dichloro-4-[[2-(dibutylamino)-4-methyl-6-[2-(4-sulfonatophenyl)ethylamino]pyrimidin-5-yl]diazenyl]benzenesulfonate
InChI:
InChI=1S/C27H34Cl2N6O6S2.2Na/c1-4-6-14-35(15-7-5-2)27-31-18(3)25(34-33-23-16-22(29)24(17-21(23)28)43(39,40)41)26(32-27)30-13-12-19-8-10-20(11-9-19)42(36,37)38;;/h8-11,16-17H,4-7,12-15H2,1-3H3,(H,30,31,32)(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2
InChI Key:
DQBGDKRZGLHPGE-UHFFFAOYSA-L
SMILES:
CCCCN(c1nc(NCCc2ccc(cc2)S(=O)(=O)[O-])c(c(n1)C)/N=N/c1cc(Cl)c(cc1Cl)S(=O)(=O)[O-])CCCC.[Na+].[Na+]
EC Number:
284-748-5
Properties
Complexity:
1050
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
716.1g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
717.589g/mol
Monoisotopic Mass:
716.1g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
197A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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